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Alla P. Toropova

Istituto di Ricerche Farmacologiche Mario NegriIN
ORCID0000-0002-4194-9963
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44

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Citations
7,076

via OpenAlex

Publications
355

About

Dr. Alla P. Toropova, PhD She has published about 300 papers in international journals on QSPR/QSAR analysis for inorganic and organometallic compounds, in particular, thermodynamical properties of coordination compounds of bioactive metals (Cu, Ni, Co, etc.) and thermodynamic properties (e.g. solubility) of nano substances. She's been involved in EC-funded projects: ORCHESTRA, ANTARES, OSIRIS, NanoBRIDGES, PreNanoTox, NanoPUZZLES etc. She is a participant in the work of Editorial Boards of scientific journals (as a reviewer).

Research areas

  • Quantitative structure–activity relationship
  • Chemistry
  • Computer science
  • Mathematics
  • Biology

Publications (355)

Sorted by most cited.

  1. Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness

    Food Research International1970journal article

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    37 cites

  2. The searching for agents for Alzheimer’s disease treatment via the system of self-consistent models

    Toxicology Mechanisms and Methods2022journal article

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    15 cites

  3. Isoprenylcysteine carboxyl methyltransferase inhibitors: QSAR, docking and molecular dynamics studies

    Journal of Molecular Structure2023journal article

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    6 cites

  4. Prediction of n-octanol–water partition coefficient of platinum (IV) complexes using correlation weights of fragments of local symmetry

    2023

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    2 cites

  5. QSPR models for water solubility of organic compounds using correlation intensity index and Las Vegas algorithm

    SAR and QSAR in Environmental Research2026journal article

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    0 cites

  6. QSAR Models for Sweetness: Can They Shape the Future of Nutritional Safety?

    Foods2026journal article

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    0 cites

  7. QSAR Models for Repeated Dose Toxicity in Rats Using the CORAL Software

    Toxics2026journal article

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    0 cites

  8. Simulation of the Impact of Pesticides on Pollinators Under Different Conditions Using Correlation Weighting of Quasi-SMILES Components Together with the Index of Ideality of Correlation (IIC)

    Journal of Xenobiotics2026journal article

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    0 cites

  9. Simulation of Fish Acute Toxicity of Pharmaceuticals Using Simplified Molecular Input Line Entry System (SMILES) Notation as a Representation of Molecular Structure

    International Journal of Molecular Sciences2025journal article

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    0 cites

  10. New QSPR/QSAR Models for Organic and Inorganic Compounds: Similarity and Dissimilarity

    Inorganics2025journal article

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    0 cites

  11. In Silico Models of Biological Activities of Peptides Using the Coefficient of Conformism of a Correlative Prediction and the Las Vegas Algorithm

    Macromol2025journal article

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    0 cites

  12. Monte Carlo Simulation of Pesticide Toxicity for Rainbow Trout (<i>Oncorhynchus mykiss</i>) Using New Criteria of Predictive Potential

    Journal of Xenobiotics2025journal article

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    0 cites

  13. Using the Coefficient of Conformism of a Correlative Prediction in Simulation of Cardiotoxicity

    Toxics2025journal article

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    0 cites

  14. Semi-Correlations for the Simulation of Dermal Toxicity

    Toxics2025journal article

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    0 cites

  15. Monte Carlo Simulation of Aromatic Molecule Adsorption on Multi-Walled Carbon Nanotube Surfaces Using Coefficient of Conformism of a Correlative Prediction (CCCP)

    C2025journal article

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    0 cites

  16. Application of monomer structures and fragments of local symmetry for simulation of glass transition temperatures of polymers

    SAR and QSAR in Environmental Research2025journal article

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    0 cites

  17. In Silico Simulation of <i>Daphnia magna</i> Immobilization Exposed to Mixtures of TiO<sub>2</sub> Nanoparticles with Inorganic Compounds

    Journal of Composites Science2025journal article

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    0 cites

  18. Simulation of the Long-Term Toxicity Towards Bobwhite Quail (<i>Colinus virginianus</i>) by the Monte Carlo Method

    Journal of Xenobiotics2024journal article

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    0 cites

  19. Does the accounting of the local symmetry fragments in quasi-SMILES improve the predictive potential of the QSAR models of toxicity toward tadpoles?

    Toxicology Mechanisms and Methods2024journal article

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    0 cites

  20. Models for the No-Observed-Effect Concentration (NOEC) and Maximal Half-Effective Concentration (EC50)

    Toxics2024journal article

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    0 cites

  21. Quantitative Structure–Activity Relationship Models for the Angiotensin-Converting Enzyme Inhibitory Activities of Short-Chain Peptides of Goat Milk Using Quasi-SMILES

    Macromol2024journal article

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    0 cites

  22. The coefficient of conformism of a correlative prediction (CCCP): Building up reliable nano-QSPRs/QSARs for endpoints of nanoparticles in different experimental conditions encoded via quasi-SMILES

    Science of The Total Environment2024journal article

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    0 cites

  23. The system of self-consistent models based on quasi-SMILES as a tool to predict the potential of nano-inhibitors of human lung carcinoma cell line A549 for different experimental conditions

    Drug and Chemical Toxicology2024journal article

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    0 cites

  24. Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0

    EFSA Supporting Publications2024journal article

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    0 cites

  25. Machine-learning technique, QSAR and molecular dynamics for hERG–drug interactions

    Journal of Biomolecular Structure and Dynamics2023journal article

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    0 cites

  26. Quasi-SMILES as a basis to build up models of endpoints for nanomaterials

    Environmental Technology2023journal article

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    0 cites

  27. Semi-Correlations for Building Up a Simulation of Eye Irritation

    Toxics2023journal article

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    0 cites

  28. Fragments of local symmetry in a sequence of amino acids: Does one can use for QSPR/QSAR of peptides?

    Journal of Molecular Structure2023journal article

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    0 cites

  29. The System of Self-Consistent Models: The Case of Henry’s Law Constants

    Molecules2023journal article

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    0 cites

  30. The system of self-consistent models for pesticide toxicity to Daphnia magna

    Toxicology Mechanisms and Methods2023journal article

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    0 cites

  31. Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

    International Journal of Molecular Sciences2023journal article

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    0 cites

  32. Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives

    Molecules2023journal article

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    0 cites

  33. The enhancement scheme for the predictive ability of QSAR: A case of mutagenicity

    Toxicology in Vitro2023journal article

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    0 cites

  34. Using the local symmetry in amino acids sequences of polypeptides to improve the predictive potential of models of their inhibitor activity.

    Amino acids2023journal article

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  35. Binding organophosphate pesticides to acetylcholinesterase: risk assessment using the Monte Carlo method

    Toxicological & Environmental Chemistry2023journal article

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    0 cites

  36. QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility

    Inorganics2023journal article

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    0 cites

  37. In silico prediction of the mutagenicity of nitroaromatic compounds using correlation weights of fragments of local symmetry.

    Mutation research. Genetic toxicology and environmental mutagenesis2023journal article

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    0 cites

  38. The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds

    Journal of Molecular Modeling2023journal article

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    0 cites

  39. Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach

    Nanomaterials2023journal article

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    0 cites

  40. A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data.

    Particle and fibre toxicology2023journal article

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    0 cites

  41. CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida)

    Archives of Environmental Contamination and Toxicology2023journal article

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    0 cites

  42. The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity

    Toxics2023journal article

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    0 cites

  43. CORAL Models for Drug-Induced Nephrotoxicity

    Toxics2023journal article

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    0 cites

  44. The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds

    2023preprint

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    0 cites

  45. In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES

    International Journal of Molecular Sciences2023journal article

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  46. Quasi-SMILES: Self-consistent models for toxicity of organic chemicals to tadpoles

    Chemosphere2023journal article

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    0 cites

  47. Computational approach for building QSAR models for inhibition of HIF-1A

    Journal of the Indian Chemical Society2022journal article

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    0 cites

  48. Quasi-SMILES for predicting toxicity of Nano-mixtures to Daphnia Magna

    NanoImpact2022journal article

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    0 cites

  49. Identifications of good and bad structural fragments of hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids with correlation intensity index and consensus modelling using Monte Carlo based QSAR studies, their molecular docking and ADME analysis

    SAR and QSAR in Environmental Research2022journal article

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    0 cites

  50. Use of quasi-SMILES to build models based on quantitative results from experiments with nanomaterials

    Chemosphere2022journal article

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    0 cites

  51. Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential

    SAR and QSAR in Environmental Research2022journal article

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    0 cites

  52. Paradox of ‘ideal correlations’: improved model for air half-life of persistent organic pollutants

    Environmental Technology2022journal article

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    0 cites

  53. Binding organophosphate pesticides to acetylcholinesterase: Risk assessment using the Monte Carlo method

    2022preprint

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    0 cites

  54. Carcinogenicity prediction using the index of ideality of correlation

    SAR and QSAR in Environmental Research2022journal article

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    0 cites

  55. Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity

    International Journal of Molecular Sciences2022journal article

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    0 cites

  56. Monte Carlo technique to study of the adsorption affinity of azo dyes with applying new statistical criteria of the predictive potential

    2022preprint

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    0 cites

  57. A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians.

    The Science of the total environment2022journal article

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  58. How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases.

    Computational and structural biotechnology journal2022journal article

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    0 cites

  59. Nanomaterials: Quasi-SMILES as a flexible basis for regulation and environmental risk assessment.

    The Science of the total environment2022journal article

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    0 cites

  60. SARS-CoV M pro inhibitory activity of aromatic disulfide compounds: QSAR model

    Journal of Biomolecular Structure and Dynamics2022journal article

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    0 cites

  61. Semi-correlations as a tool to model for skin sensitization

    Food and Chemical Toxicology2021journal article

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    0 cites

  62. The System of Self-Consistent QSPR-Models for Refractive Index of Polymers

    2021preprint

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    0 cites

  63. Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells

    Computers in Biology and Medicine2021journal article

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  64. QSAR models for soil ecotoxicity: Development and validation of models to predict reproductive toxicity of organic chemicals in the collembola Folsomia candida.

    Journal of hazardous materials2021journal article

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  65. The System of Self-Consistent of Models: A New Approach to Build Up and Validation of Predictive Models of the Octanol/Water Partition Coefficient for Gold Nanoparticles

    International Journal of Environmental Research2021journal article

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  66. Can the Monte Carlo method predict the toxicity of binary mixtures?

    Environmental Science and Pollution Research2021journal article

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  67. Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions

    Environmental Toxicology and Pharmacology2021journal article

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  68. The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method

    SAR and QSAR in Environmental Research2021journal article

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    0 cites

  69. The system of self-consistent models for the uptake of nanoparticles in PaCa2 cancer cells.

    Nanotoxicology2021journal article

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    0 cites

  70. Interpretable SMILES-based QSAR Model of Inhibitory Activity of Sirtuins 1 and 2

    Combinatorial Chemistry & High Throughput Screening2021journal article

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  71. The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds

    SAR and QSAR in Environmental Research2021journal article

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    0 cites

  72. Prediction of the self‐accelerating decomposition temperature of organic peroxides

    Process Safety Progress2021journal article

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    0 cites

  73. Quasi-SMILES as a basis for the development of models for the toxicity of ZnO nanoparticles

    Science of The Total Environment2021journal article

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    0 cites

  74. The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella)

    Computers in Biology and Medicine2021journal article

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    0 cites

  75. The unreliability of the reliability criteria in the estimation of QSAR for skin sensitivity: A pun or a reliable law?

    Toxicology Letters2021journal article

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    0 cites

  76. The Self-organizing Vector of Atom-pairs Proportions: Use to Develop Models for Melting Points

    Structural Chemistry2021preprint

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    0 cites

  77. Integrated In Silico Models for the Prediction of No-Observed-(Adverse)-Effect Levels and Lowest-Observed-(Adverse)-Effect Levels in Rats for Sub-chronic Repeated-Dose Toxicity

    Chemical Research in Toxicology2021journal article

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  78. EFSA’s OpenFoodTox: An open source toxicological database on chemicals in food and feed and its future developments

    Environment International2021journal article

    0 cites

  79. The sequence of amino acids as the basis for the model of biological activity of peptides

    Theoretical Chemistry Accounts2021journal article

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  80. Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach

    SAR and QSAR in Environmental Research2020journal article

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    0 cites

  81. Fullerenes C60 and C70: a model for solubility by applying the correlation intensity index

    Fullerenes, Nanotubes and Carbon Nanostructures2020journal article

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    0 cites

  82. Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna

    Environmental Toxicology and Pharmacology2020journal article

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    0 cites

  83. ‘Ideal correlations’ for the predictive toxicity to Tetrahymena pyriformis

    Toxicology Mechanisms and Methods2020journal article

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    0 cites

  84. Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers

    Structural Chemistry2020journal article

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    0 cites

  85. Correlation intensity index: Building up models for mutagenicity of silver nanoparticles

    Science of The Total Environment2020journal article

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    0 cites

  86. How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?

    Toxicology and Applied Pharmacology2020journal article

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  87. QSAR model for pesticides toxicity to Rainbow Trout based on “ideal correlations”

    Aquatic Toxicology2020journal article

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    0 cites

  88. Correlation intensity index: mathematical modeling of cytotoxicity of metal oxide nanoparticles

    Nanotoxicology2020journal article

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  89. Correlation Intensity Index (CII) as a criterion of predictive potential: Applying to model thermal conductivity of metal oxide-based ethylene glycol nanofluids

    Chemical Physics Letters2020journal article

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  90. Zebrafish AC50 modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo.

    Ecotoxicology and environmental safety2020journal article

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  91. Medicinal Chemistry and Computational Chemistry: Mutual Influence and Harmonization.

    Mini reviews in medicinal chemistry2020journal article

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    0 cites

  92. The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity

    Structural Chemistry2020journal article

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  93. The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

    Environmental Science and Pollution Research2020journal article

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  94. Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity.

    Molecular diversity2020journal article

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  95. QSAR models for biocides: The example of the prediction of Daphnia magna acute toxicity

    SAR and QSAR in Environmental Research2020journal article

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  96. QSPR/QSAR: State-of-art, Weirdness, the Future

    Molecules2020working paper

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  97. QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity

    International Journal of Quantitative Structure-Property Relationships2020journal article

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  98. The use of the index of ideality of correlation to build up models for bioconcentration factor.

    Molecular informatics2020journal article

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  99. Use of the index of ideality of correlation to improve aquatic solubility model.

    Journal of molecular graphics & modelling2019journal article

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  100. Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

    Science of The Total Environment2019journal article

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  101. Whether The Validation Of The Predictive Potential Of Toxicity Models Is Solved Task?

    Current topics in medicinal chemistry2019journal article

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  102. The Monte Carlo Method as a tool to build up predictive QSPR/QSAR.

    Current computer-aided drug design2019journal article

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  103. Applying of the Monte Carlo method for the prediction of behavior of peptides.

    Current protein & peptide science2019journal article

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  104. Towards the Development of Global Nano-Quantitative Structure–Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles

    Nanomaterials2018journal article

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  105. Developing innovative in silico models with EFSA's OpenFoodTox database

    EFSA Supporting Publications2017journal article

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  106. Prediction of Gas Chromatographic Retention Indices Based on Monte Carlo Method.

    Talanta 168 (2017) 257–2622017journal article

    0 cites

  107. Quasi-Smiles as a novel tool for Prediction of Nanomaterials’ endpoints.

    Multi-Scale Approaches in Drug Discovery: From Synthetic Methodologies and Biological Assays to In Silico Experiments and Back2017book chapter

    0 cites

  108. Evolution of Optimal Descriptors

    International Journal of Quantitative Structure-Property Relationships2016journal article

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  109. Quasi-SMILES for Nano-QSAR Prediction of Toxic Effect of Al2O3 Nanoparticles

    Journal of Nanotoxicology and Nanomedicine2016journal article

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  110. Mutagenicity: QSAR - quasi-QSAR - nano-QSAR

    MRMC2015journal article

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  111. QSPR/QSAR Analyses by Means of the CORAL Software

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment2015book chapter

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  112. Editorial: From Chemoinformatics to Nanoinformatics: New Tools for Drug Discovery and Nanoparticles Design in Medicinal Chemistry.

    Current topics in medicinal chemistry2015journal article

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  113. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials - two examples of application.

    Combinatorial chemistry & high throughput screening2015journal article

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  114. Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials.

    Current topics in medicinal chemistry2015journal article

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  115. QSAR Models for the Reactivation of Sarin Inhibited AChE by Quaternary Pyridinium Oximes Based on Monte Carlo Method.

    Current computer-aided drug design2014journal article

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  116. QSAR models for the reactivation of sarin inhibited acetylcholinesterase by quaternary pyridinium oximes based on Monte Carlo method.

    Current computer-aided drug design2014journal article

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  117. ChemInform Abstract: OCWLGI Descriptors: Theory and Praxis

    ChemInform2013journal article

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  118. CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.

    Current drug safety2012journal article

    0 cites

  119. Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents.

    Anti-cancer agents in medicinal chemistry2012journal article

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    0 cites

  120. CORAL: classification model for predictions of anti-sarcoma activity.

    Current topics in medicinal chemistry2012journal article

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  121. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.

    Anti-cancer agents in medicinal chemistry2011journal article

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  122. Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes

    Journal of Molecular Structure: THEOCHEM2002journal article

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  123. QSAR modeling of toxicity on optimization of correlation weights of Morgan extended connectivity

    Journal of Molecular Structure: THEOCHEM2002journal article

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  124. Modeling of lipophilicity by means of correlation weighting of local graph invariants

    Journal of Molecular Structure: THEOCHEM2001journal article

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  125. Prediction of heteroaromatic amine mutagenicity by means of correlation weighting of atomic orbital graphs of local invariants

    Journal of Molecular Structure: THEOCHEM2001journal article

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  126. Quasi-SMILES as a Novel Tool for Prediction of Nanomaterials′ Endpoints

    Multi-Scale Approaches in Drug Discovery1970other

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  127. Quasi-SMILES for Nano-QSAR prediction of toxic effect of Al<inf>2</inf>O<inf>3</inf> nanoparticles

    Pharmaceutical Sciences: Breakthroughs in Research and Practice1970book chapter

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  128. Quasi-SMILES for Nano-QSAR prediction of toxic effect of Al<inf>2</inf>O<inf>3</inf> nanoparticles

    Materials Science and Engineering: Concepts, Methodologies, Tools, and Applications1970book chapter

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  129. Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method

    Environmental Toxicology and Pharmacology1970journal article

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    0 cites

  130. Monte Carlo–based quantitative structure–activity relationship models for toxicity of organic chemicals to Daphnia magna

    Environmental Toxicology and Chemistry1970journal article

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    0 cites

  131. Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies

    Materials Discovery1970journal article

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  132. QSPR model for dispersibility of graphene in various solvents

    Letters in Drug Design and Discovery1970journal article

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  133. The Monte Carlo technique as a tool to predict LOAEL

    European Journal of Medicinal Chemistry1970journal article

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  134. Development of the latest tools for building up "Nano-QSAR": Quantitative features-property/activity relationships (QFPRs/QFARs)

    Practical Aspects of Computational Chemistry IV1970book chapter

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  135. Model for electrochemical parameters for 4-(benzylsulfanyl)pyridines calculated from the molecular structure

    Journal of Electroanalytical Chemistry1970journal article

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  136. A quasi-SMILES based QSPR Approach towards the prediction of adsorption energy of Ziegler − Natta catalysts for propylene polymerization

    Materials Discovery1970journal article

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  137. Building up a QSAR model for toxicity toward Tetrahymena pyriformis by the Monte Carlo method: A case of benzene derivatives

    Environmental Toxicology and Pharmacology1970journal article

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  138. Nano-QSAR: Genotoxicity of multi-walled carbon nanotubes

    International Journal of Environmental Research1970journal article

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  139. Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

    Ecotoxicology and Environmental Safety1970journal article

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  140. Odor threshold prediction by means of the Monte Carlo method

    Ecotoxicology and Environmental Safety1970journal article

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  141. QSAR Model for Cytotoxicity of Silica Nanoparticles on Human Embryonic Kidney Cells

    Materials Today: Proceedings1970conference paper

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  142. QSAR as a random event: Selecting of the molecular structure for potential anti-tuberculosis agents

    Anti-Infective Agents1970journal article

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  143. QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO<inf>2</inf> nanoparticles

    Chemosphere1970journal article

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  144. QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method

    Structural Chemistry1970journal article

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  145. Quasi-SMILES and nano-QFPR: The predictive model for zeta potentials of metal oxide nanoparticles

    Chemical Physics Letters1970journal article

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  146. Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials

    NanoImpact1970journal article

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  147. Towards predicting the solubility of CO<inf>2</inf> and N<inf>2</inf> in different polymers using a quasi-SMILES based QSPR approach

    SAR and QSAR in Environmental Research1970journal article

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  148. CORAL: model for no observed adverse effect level (NOAEL)

    Molecular Diversity1970journal article

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  149. Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes

    Chemosphere1970journal article

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  150. <strong>CORAL: The dispersion of SWNTs in different organic solvents</strong>

    Proceedings of MOL2NET, International Conference on Multidisciplinary Sciences1970conference paper

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  151. A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

    SAR and QSAR in Environmental Research1970journal article

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  152. Application of the monte carlo method to prediction of dispersibility of graphene invarious solvents

    International Journal of Environmental Research1970journal article

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  153. CORAL: Model for octanol/water partition coefficient

    Fluid Phase Equilibria1970journal article

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  154. CORAL: Prediction of binding affinity and efficacy of thyroid hormone receptor ligands

    European Journal of Medicinal Chemistry1970journal article

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  155. From chemoinformatics to nanoinformatics: New tools for drug discovery and nanoparticles design in medicinal chemistry

    Current Topics in Medicinal Chemistry1970journal article

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  156. In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method

    International Journal of Pharmaceutics1970journal article

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  157. Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors

    Molecular Diversity1970journal article

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  158. Monte Carlo method-based QSAR modeling of penicillins binding to human serum proteins

    Archiv der Pharmazie1970journal article

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  159. Mutagenicity: QSAR -quasi-QSAR -nano-QSAR

    Mini-Reviews in Medicinal Chemistry1970journal article

    0 cites

  160. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions

    Ecotoxicology and Environmental Safety1970journal article

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  161. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

    Environmental Science and Pollution Research1970journal article

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  162. Prediction of retention characteristics of heterocyclic compounds

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  163. Prediction of the Q-e parameters from structures of transfer chain agents

    Journal of Polymer Research1970journal article

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  164. QSAR model as a random event: A case of rat toxicity

    Bioorganic and Medicinal Chemistry1970journal article

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  165. QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method

    Medicinal Chemistry Research1970journal article

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  166. QSPR studies on refractive indices of structurally heterogeneous polymers

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  167. Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions

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  168. The Monte Carlo method based on eclectic data as an efficient tool for predictions of endpoints for nanomaterials-two examples of application

    Combinatorial Chemistry and High Throughput Screening1970journal article

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  169. Use of Quasi-SMILES and monte carlo optimization to develop quantitative feature property/activity relationships (QFPR/QFAR) for nanomaterials

    Current Topics in Medicinal Chemistry1970journal article

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  170. Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions

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  171. CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method

    European Journal of Pharmaceutical Sciences1970journal article

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  172. Comprehension of drug toxicity: Software and databases

    Computers in Biology and Medicine1970journal article

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  173. Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method

    Structural Chemistry1970journal article

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  174. Conformation-independent QSAR on c-Src tyrosine kinase inhibitors

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  175. Discovery of potential, non-toxic influenza virus inhibitor by computational techniques

    Molecular Informatics1970journal article

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  176. Estudio qspr en indices de refraccion de polimeros mediante descriptores flexibles

    Journal of the Argentine Chemical Society1970journal article

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  177. Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors

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  178. Monte carlo method based QSAR modeling of coumarin derivates as potent HIV-1 integrase inhibitors and molecular docking studies of selected 4-phenyl hydroxycoumarins

    Acta Facultatis Medicae Naissensis1970journal article

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  179. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO<inf>2</inf> nanoparticles

    Ecotoxicology and Environmental Safety1970journal article

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  180. Optimal descriptors as a tool to predict the thermal decomposition of polymers

    Journal of Mathematical Chemistry1970journal article

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  181. QSAR as a random event: a case of NOAEL

    Environmental science and pollution research international1970journal article

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  182. QSAR model for cytotoxicity of SiO<inf>2</inf> nanoparticles on human lung fibroblasts

    Journal of Nanoparticle Research1970journal article

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  183. QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method

    European Journal of Medicinal Chemistry1970journal article

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  184. QSAR models for anti-malarial activity of 4-aminoquinolines

    Current Computer-Aided Drug Design1970journal article

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  185. Qsar models for the reactivation of sarin inhibited acetylcholinesterase by quaternary pyridinium oximes based on monte carlo method

    Current Computer-Aided Drug Design1970journal article

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  186. SMILES-based quantitative structure-retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles

    Structural Chemistry1970journal article

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  187. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO<inf>2</inf> nanoparticles

    Chemosphere1970journal article

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  188. OCWLGI descriptors: Theory and praxis

    Current Computer-Aided Drug Design1970journal article

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  189. CORAL: Monte Carlo method as a tool for the prediction of the bioconcentration factor of industrial pollutants

    Molecular Informatics1970journal article

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  190. CORAL: QSPR model of water solubility based on local and global SMILES attributes

    Chemosphere1970journal article

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  191. CORAL: QSPRs of enthalpies of formation of organometallic compounds

    Journal of Mathematical Chemistry1970journal article

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  192. Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method

    Central European Journal of Chemistry1970journal article

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  193. In silico methods to predict drug toxicity

    Current Opinion in Pharmacology1970journal article

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  194. Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems

    Journal of Mathematical Chemistry1970journal article

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  195. QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells

    Chemosphere1970journal article

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  196. QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea

    Biochemical and Biophysical Research Communications1970journal article

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  197. SMILES-based quantitative structure-property relationships for half-wave potential of N-benzylsalicylthioamides

    European Journal of Medicinal Chemistry1970journal article

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  198. The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method

    Structural Chemistry1970journal article

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  199. CORAL: Binary classifications (active/inactive) for liver-related adverse effects of drugs

    Current Drug Safety1970journal article

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  200. CORAL: Classification model for predictions of anti-sarcoma activity

    Current Topics in Medicinal Chemistry1970journal article

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  201. CORAL: Models of toxicity of binary mixtures

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  202. CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  203. CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  204. CORAL: QSAR models for acute toxicity in fathead minnow (Pimephales promelas)

    Journal of Computational Chemistry1970journal article

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  205. CORAL: Quantitative models for estimating bioconcentration factor of organic compounds

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  206. CORAL: The prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

    Central European Journal of Chemistry1970journal article

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  207. Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

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  208. Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

    Journal of Computational Chemistry1970journal article

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  209. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

    Chemosphere1970journal article

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  210. QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware

    Chemical Biology and Drug Design1970journal article

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  211. QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids

    Structural Chemistry1970journal article

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  212. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES

    Structural Chemistry1970journal article

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  213. SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance

    Structural Chemistry1970journal article

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  214. The average numbers of outliers over groups of various splits into training and test sets: A criterion of the reliability of a QSPR? A case of water solubility

    Chemical Physics Letters1970journal article

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  215. QSAR modelling toxicity toward rats of inorganic substances by means of CORAL

    Central European Journal of Chemistry1970journal article

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  216. Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: An unexpected good prediction based on a model that seems untrustworthy

    Central European Journal of Chemistry1970journal article

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  217. CORAL software: QSAR for anticancer agents

    Chemical Biology and Drug Design1970journal article

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  218. CORAL: Building up the model for bioconcentration factor and defining it's applicability domain

    European Journal of Medicinal Chemistry1970journal article

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  219. CORAL: QSPR models for solubility of [C<inf>60</inf>] and [C<inf>70</inf>] fullerene derivatives

    Molecular Diversity1970journal article

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  220. CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats

    Journal of Computational Chemistry1970journal article

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  221. Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  222. Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  223. QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

    Central European Journal of Chemistry1970journal article

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  224. SMILES-based QSAR approaches for carcinogenicity and anticancer activity: Comparison of correlation weights for identical SMILES attributes

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

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  225. Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV-1 Integrase Inhibitors

    Chemical Biology and Drug Design1970journal article

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  226. A new bioconcentration factor model based on SMILES and indices of presence of atoms

    European Journal of Medicinal Chemistry1970journal article

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  227. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

    European Journal of Medicinal Chemistry1970journal article

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  228. QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors

    Journal of Mathematical Chemistry1970journal article

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  229. QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

    Journal of Mathematical Chemistry1970journal article

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  230. QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations

    Molecular Diversity1970journal article

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  231. QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

    Molecular Diversity1970journal article

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  232. QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

    European Journal of Medicinal Chemistry1970journal article

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  233. QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors

    Central European Journal of Chemistry1970journal article

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  234. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations

    Journal of Computational Chemistry1970journal article

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  235. SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes

    European Journal of Medicinal Chemistry1970journal article

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  236. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

    Journal of Mathematical Chemistry1970journal article

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  237. Erratum: QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES-based Descriptors (Chemical Biology and Drug Design (2009) 73 (301-312))

    Chemical Biology and Drug Design1970journal article

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  238. QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors

    Central European Journal of Chemistry1970journal article

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  239. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C <inf>60</inf> solubility in organic solvents

    Journal of Mathematical Chemistry1970journal article

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  240. Additive SMILES-based carcinogenicity models: Probabilistic principles in the search for robust predictions

    International Journal of Molecular Sciences1970journal article

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  241. QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors

    Chemical Biology and Drug Design1970journal article

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  242. QSAR modelling of carcinogenicity by balance of correlations

    Molecular Diversity1970journal article

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  243. QSPR modeling bioconcentration factor (BCF) by balance of correlations

    European Journal of Medicinal Chemistry1970journal article

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  244. Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?

    Environmental Science: Advances1970journal article

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  245. QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors

    Journal of Mathematical Chemistry1970journal article

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  246. Rapid communication QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors

    Journal of Computational Chemistry1970journal article

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  247. Simplified molecular input line entry system-based optimal descriptors: Quantitative structure-activity relationship modeling mutagenicity of nitrated polycyclic aromatic hydrocarbons

    Chemical Biology and Drug Design1970journal article

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  248. QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors

    Chemical Physics Letters1970journal article

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  249. QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES

    European Journal of Medicinal Chemistry1970journal article

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  250. QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals

    Chemical Physics Letters1970journal article

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  251. Comparison of QSPR models based on hydrogen-filled graphs and on graphs of atomic orbitals

    Croatica Chemica Acta1970journal article

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  252. QSPR modeling of Gibbs free energy of organic compounds by weighting of nearest neighboring codes

    Structural Chemistry1970journal article

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  253. Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structure-property relationships (QSPR)

    Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry1970journal article

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  254. The graph of atomic orbitals and its basic properties. 1. Wiener index

    Match1970journal article

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  255. The graph of atomic orbitals and its basic properties. 2. Zagreb indices

    Match1970journal article

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  256. Nearest neighboring code and hydrogen bond index in labeled hydrogen-filled graph and graph of atomic orbitals: Application to model of normal boiling points of haloalkanes

    Journal of Molecular Structure: THEOCHEM1970journal article

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  257. Prediction of alkane enthalpies by means of correlation weighting of Morgan extended connectivity in molecular graphs

    Chemical Physics Letters1970journal article

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  258. QSPR modeling of complex stability by correlation weighing of the topological and chemical invariants of molecular graphs

    Koordinatsionnaya Khimiya1970journal article

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  259. Monte Carlo based QSGFEAR: prediction of Gibb's free energy of activation at different temperatures using SMILES based descriptors

    New Journal of Chemistry1970journal article

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  260. QSPR modeling of complex stability by correlation weighing of the topological and chemical invariants of molecular graphs

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  261. QSPR modeling of alkanes properties based on graph of atomic orbitals

    Journal of Molecular Structure: THEOCHEM1970journal article

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  262. Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals

    Journal of Molecular Structure: THEOCHEM1970journal article

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  263. QSPR modeling of Gibbs free energy of chemical transformations of oil shale components during thermal treatment

    Anales des la Asociacion Quimica Argentina1970journal article

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  264. QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants

    Koordinatsionnaya Khimiya1970journal article

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  265. QSPR modeling of complex stability by optimization of correlation weights of the hydrogen bond index and the local graph invariants

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  266. QSPR modeling of stability of complexes of adenosine phosphate derivatives with metals absent from the complexes of the teaching access

    Koordinatsionnaya Khimiya1970journal article

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  267. QSPR modeling of stability of complexes of adenosine phosphate derivatives with metals absent from the complexes of the teaching access

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  268. Using correlation eight optimization of the local invariants of graphs for QSPR simulation of crystal lattice energy

    Journal of Structural Chemistry1970journal article

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  269. QSPR Modeling of Stability Constants of Coordination Compounds by Optimization of Correlation Weights of Local Graph Invariants

    Russian Journal of Inorganic Chemistry1970journal article

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  270. QSPR modeling of the formation constants for complexes using atomic orbital graphs

    Koordinatsionnaya Khimiya1970journal article

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  271. QSPR modeling of the formation constants for complexes using atomic orbital graphs

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  272. QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

    Koordinatsionnaya Khimiya1970journal article

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  273. QSPR modeling of the stability constants of biometal complexes with phosphate derivatives of adenosine

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  274. Testing the atomic orbital graph as a basis for QSPR modeling of the boiling points of haloalkanes

    Journal of Structural Chemistry1970journal article

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  275. Two concepts of weighing molecular graph local invariants in QSPR modeling of the enthalpies of complexes: Sampling of increments and optimization of correlation weights

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  276. The system of self-consistent semi-correlations as one of the tools of cheminformatics for designing antiviral drugs

    New Journal of Chemistry1970journal article

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  277. Two concepts of weighing molecular graph local invariants in qspr modeling of the enthalpies of complexes: sampling of increments and optimization of correlation weights

    Koordinatsionnaya Khimiya1970journal article

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  278. Using the maximal topological distance matrix for QSPR modeling of the boiling points of cyclic hydrocarbons

    Journal of Structural Chemistry1970journal article

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  279. 3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes

    Journal of Molecular Structure: THEOCHEM1970journal article

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  280. Generalized zero-order molecular connectivity index: Enthalpies of crystalline aquo and ammino complexes in QSPR modeling

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  281. Generalized zero-order molecular connectivity index: enthalpies of crystalline aquo and ammino complexes in qspr modeling

    Koordinatsionnaya Khimiya1970journal article

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  282. Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

    Koordinatsionnaya Khimiya1970journal article

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  283. Optimization of correlation weights of the local graph invariants: Use of the enthalpies of formation of complex compounds for the QSPR modeling

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  284. Correlations of indices calculated from the matrix of maximal topological distances with boiling points of alkylbenzenes

    Journal of Structural Chemistry1970journal article

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  285. Extended molecular connectivity: Prediction of boiling points of alkanes

    Journal of Structural Chemistry1970journal article

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  286. Method of Ideal Symmetry in Four-Dimensional Space: Implementation in the QSPR Studies on the Thermochemistry of Complex Compounds

    Koordinatsionnaya Khimiya1970journal article

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  287. Method of ideal symmetry in four-dimensional space: Implementation in the QSPR studies on the thermochemistry of complex compounds

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  288. Approval of the random mutual orientation statistics index as a basis in search for the structure-property relationship in coordination compounds

    Koordinatsionnaya Khimiya1970journal article

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  289. Approval of the random-mutual-orientation statistics index as a basis for searching for "structure-property" relationships in coordination compounds

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  290. Structural analysis of copper(II) and nickel(II) complexes with azomethine ligands by the method of ideal symmetry

    Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya1970journal article

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  291. The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

    Russian Journal of Physical Chemistry A1970journal article

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  292. The use of deformation indices of the ideal symmetry model in calculations of the thermodynamic properties of organic compounds

    Zhurnal Fizicheskoi Khimii1970journal article

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  293. structural analysis of the copper(II) and nickel(II) complexes with nitromethine ligands by the method of ideal symmetry

    Koordinatsionnaya Khimiya1970journal article

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  294. The index of ideality of correlation: models for flammability of binary liquid mixtures

    Chemical Papers1970journal article

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  295. The index of ideality of correlation: models of the flash points of ternary mixtures

    New Journal of Chemistry1970journal article

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  296. QSAR as a random event: criteria of predictive potential for a chance model

    Structural Chemistry1970journal article

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  297. QSPR as a random event: solubility of fullerenes C[60] and C[70]

    Fullerenes Nanotubes and Carbon Nanostructures1970journal article

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  298. The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES

    Science of the Total Environment1970journal article

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  299. The index of ideality of correlation: improvement of models for toxicity to algae

    Natural Product Research1970journal article

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  300. Does the Index of Ideality of Correlation Detect the Better Model Correctly?

    Molecular Informatics1970journal article

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  301. Semi-correlations as a tool to build up categorical (active/inactive) model of GABA <inf>A</inf> receptor modulator activity

    Structural Chemistry1970journal article

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  302. Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

    SAR and QSAR in Environmental Research1970journal article

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  303. Corrigendum to “CORAL: Binary classifications (active/inactive) for drug-induced liver injury” (CORAL: Binary classifications (active/inactive) for drug-induced liver injury (2017) 268 (51–57), (S0378427417300115), (10.1016/j.toxlet.2017.01.011))

    Toxicology Letters1970journal article

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  304. Corrigendum to “Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles” (Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles (2017) 275 (57–66), (S037842741730125X), (10.1016/j.toxlet.2017.03.023))

    Toxicology Letters1970journal article

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  305. Corrigendum to “The application of new HARD-descriptor available from the CORAL software to building up NOAEL models” [Food Chem. Toxicol. 112 (2018) 544–550](S0278691517301631)(10.1016/j.fct.2017.03.060)

    Food and Chemical Toxicology1970journal article

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  306. The index of ideality of correlation: QSAR model of acute toxicity for zebrafish (Danio rerio) embryo

    International Journal of Environmental Research1970journal article

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  307. QSPR and nano-QSPR: What is the difference?

    Journal of Molecular Structure1970journal article

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  308. The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

    Science of the Total Environment1970journal article

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  309. “Ideal correlations” for biological activity of peptides

    BioSystems1970journal article

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  310. The Index of Ideality of Correlation (IIC): model for sweetness

    Monatshefte fur Chemie1970journal article

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  311. Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints

    Toxicology Mechanisms and Methods1970journal article

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  312. Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity

    Chemometrics and Intelligent Laboratory Systems1970journal article

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  313. QSAR Development for Plasma Protein Binding: Influence of the Ionization State

    Pharmaceutical Research1970journal article

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  314. Use of the index of ideality of correlation to improve models of eco-toxicity

    Environmental Science and Pollution Research1970journal article

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  315. CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES

    Chemosphere1970journal article

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  316. Predicting cytotoxicity of 2-phenylindole derivatives against breast cancer cells using index of ideality of correlation

    Anticancer Research1970journal article

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  317. Quasi-SMILES: quantitative structure–activity relationships to predict anticancer activity

    Molecular Diversity1970journal article

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  318. The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers

    Journal of Polymer Research1970journal article

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  319. Virtual screening of anti-cancer compounds: Application of monte carlo technique

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

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  320. Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage

    Process Safety and Environmental Protection1970journal article

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  321. Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential

    Molecular and Cellular Biochemistry1970journal article

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  322. Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts

    Toxicology Mechanisms and Methods1970journal article

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  323. Application of the Monte Carlo method for building up models for octanol-water partition coefficient of platinum complexes

    Chemical Physics Letters1970journal article

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  324. Use of quasi-SMILES to model biological activity of “micelle–polymer” samples

    Structural Chemistry1970journal article

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  325. CORAL: Building up QSAR models for the chromosome aberration test

    Saudi Journal of Biological Sciences1970journal article

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  326. Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES

    BioSystems1970journal article

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  327. SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides

    Chemico-Biological Interactions1970journal article

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  328. CORAL: Monte carlo method to predict endpoints for medical chemistry

    Mini-Reviews in Medicinal Chemistry1970journal article

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  329. The application of new HARD-descriptor available from the CORAL software to building up NOAEL models

    Food and Chemical Toxicology1970journal article

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  330. Blood brain barrier and Alzheimer’s disease: Similarity and dissimilarity of molecular alerts

    Current Neuropharmacology1970journal article

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  331. CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats

    Computational Biology and Chemistry1970journal article

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  332. Prediction of biochemical endpoints by the coral software: Prejudices, paradoxes, and Results

    Methods in Molecular Biology1970book chapter

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  333. Quantitative structure-activity relationship study of betulinic acid derivatives against HIV using SMILES-based descriptors

    Current Computer-Aided Drug Design1970journal article

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  334. Design and development of novel antibiotics based on FtsZ inhibition-: In silico studies

    New Journal of Chemistry1970journal article

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  335. Idealized correlations: prediction of solubility of fullerene in organic solvents

    Proceedings of MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition1970other

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  336. QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors

    Medicinal Chemistry Research1970journal article

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  337. QSPR analysis of threshold of odor for the large number of heterogenic chemicals

    Molecular Diversity1970journal article

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  338. Improved model for biodegradability of organic compounds: The correlation contributions of rings

    Methods in Pharmacology and Toxicology1970book chapter

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  339. Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

    Structural Chemistry1970journal article

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  340. Prediction of gas chromatographic retention indices based on Monte Carlo method

    Talanta1970journal article

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  341. Development of monte carlo approaches in support of environmental research

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

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  342. QSAR model for blood-brain barrier permeation

    Journal of Pharmacological and Toxicological Methods1970journal article

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  343. QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA's OpenFoodTox database

    Environmental Toxicology and Pharmacology1970journal article

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  344. The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

    Science of the Total Environment1970journal article

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  345. The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?

    Mutation Research - Genetic Toxicology and Environmental Mutagenesis1970journal article

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  346. Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles

    Toxicology Letters1970journal article

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  347. CORAL and Nano-QFAR: Quantitative feature – Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co<inf>3</inf>O<inf>4</inf>, and TiO<inf>2</inf>)

    Ecotoxicology and Environmental Safety1970journal article

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  348. CORAL: Binary classifications (active/inactive) for drug-induced liver injury

    Toxicology Letters1970journal article

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  349. Impact of drug metabolism and its relevance upon drug discovery

    Current Drug Metabolism1970journal article

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  350. Large-scale classification of P-glycoprotein inhibitors using SMILES-based descriptors

    SAR and QSAR in Environmental Research1970journal article

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  351. Nano-QSAR in cell biology: Model of cell viability as a mathematical function of available eclectic data

    Journal of Theoretical Biology1970journal article

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  352. Utilization of the monte carlo method to build up QSAR models for hemolysis and cytotoxicity of antimicrobial peptides

    Current Drug Discovery Technologies1970journal article

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  353. CORAL software: Analysis of impacts of pharmaceutical agents upon metabolism via the optimal descriptors

    Current Drug Metabolism1970journal article

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  354. QSPR/QSAR Analyses by Means of the CORAL Software

    Pharmaceutical Sciences1970book chapter

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  355. Quantitative structure–activity relationship models for bee toxicity

    Toxicological and Environmental Chemistry1970journal article

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