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Amit Kumar Halder

University of PortoIN
ORCID0000-0002-4818-9047
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Citations
1,558

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Publications
71

About

Amit Kumar Halder is a researcher at the University of Porto. With over 70 publications spanning nearly six decades, from 1970 to 2026, his work focuses on computational modeling and prediction in various fields, including medicinal chemistry, catalysis, and sustainable process design.

Research areas

  • Quantitative structure–activity relationship
  • Chemistry
  • Medicine
  • Biology
  • Biochemistry

Publications (71)

Sorted by most cited.

  1. Structural findings of phenylindoles as cytotoxic antimitotic agents in human breast cancer cell lines through multiple validated QSAR studies

    Toxicology in Vitro1970journal article

    View DOI
    27 cites

  2. Synthesis, pharmacological activity and comparative QSAR modeling of 1,5-N,N'-substituted-2-(substituted naphthalenesulphonyl) glutamamides as possible anticancer agents

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    22 cites

  3. Validated predictive QSAR modeling of N-aryl-oxazolidinone-5-carboxamides for anti-HIV protease activity

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    21 cites

  4. Chemometric modeling of 5-Phenylthiophenecarboxylic acid derivatives as anti-rheumatic agents

    Current Computer-Aided Drug Design1970journal article

    View DOI
    10 cites

  5. Structural insights into molecular and cellular level FXR binding potentials of GW4064 and LY2562175 hybrids by multi in silico modelling analyses

    2025

    View DOI
    4 cites

  6. Toward Development of “FXR PREDICTOR”: A Web‐Based Application for Estimating Biological Activity of Chemical Compounds Toward Farnesoid X Receptor

    ChemistrySelect2026journal article

    View DOI
    0 cites

  7. Machine Learning-Guided Prediction of Activation Energies for Catalyst Design in the Water Gas Shift Reaction

    The Journal of Physical Chemistry C2025journal article

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    0 cites

  8. Predicting the Aquatic Toxicity of Pharmaceutical and Personal Care Products: A Multitasking Modeling Approach

    Applied Sciences2025journal article

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    0 cites

  9. Artificial Intelligence-Driven Modeling for Hydrogel Three-Dimensional Printing: Computational and Experimental Cases of Study

    Polymers2025journal article

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    0 cites

  10. Machine learning-driven prediction of deep eutectic solvents’ heat capacity for sustainable process design

    Journal of Molecular Liquids2025journal article

    View DOI
    0 cites

  11. AI Driven Modelling for Hydrogel 3D-Printing: Computational and Experimental Cases of Study

    2024working paper

    View DOI
    0 cites

  12. Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach

    Computers in Biology and Medicine2024journal article

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    0 cites

  13. Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

    Pharmaceuticals2024journal article

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    0 cites

  14. Finding structural requirements of structurally diverse a-glucosidase and a-amylase inhibitors through validated and predictive 2D-QSAR and 3D-QSAR analyses

    Journal of Molecular Graphics and Modelling2024journal article

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    0 cites

  15. Predicting the ecotoxicity of endocrine disruptive chemicals: Multitasking in silico approaches towards global models

    Science of The Total Environment2023journal article

    View DOI
    0 cites

  16. In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design

    Molecules2023journal article

    View DOI
    0 cites

  17. Designing multi-target drugs for the treatment of major depressive disorder

    Expert Opinion on Drug Discovery2023journal article

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    0 cites

  18. Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents

    Molecules2022journal article

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    0 cites

  19. Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?

    International Journal of Molecular Sciences2022journal article

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    0 cites

  20. Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

    Biomolecules2021journal article

    View DOI
    0 cites

  21. Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures

    Molecules2021journal article

    View DOI
    0 cites

  22. AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery

    International Journal of Molecular Sciences2021journal article

    View DOI
    0 cites

  23. QSAR-Co-X: An Open Source Toolkit for Multi-Target QSAR Modelling

    2020preprint

    View DOI
    0 cites

  24. A unified in silico model based on perturbation theory for assessing the genotoxicity of metal oxide nanoparticles

    Chemosphere2020journal article

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    0 cites

  25. Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents

    Molecules2019journal article

    View DOI
    0 cites

  26. From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling

    Future Medicinal Chemistry2019journal article

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    0 cites

  27. Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool

    International Journal of Molecular Sciences2019journal article

    View DOI
    0 cites

  28. Synthesis, anticancer activity, structure–activity relationship and binding mode of interaction studies of substituted pentanoic acids

    Future Medicinal Chemistry2019journal article

    View DOI
    0 cites

  29. QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

    Journal of Chemical Information and Modeling2019journal article

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    0 cites

  30. Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach

    ACS Sustainable Chemistry & Engineering2019journal article

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    0 cites

  31. Molecular alteration in drug susceptibility against subtype B and C-SA HIV-1 proteases: MD study

    2019journal article

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    0 cites

  32. Inhibition of Mycobacterium tuberculosis L,D-Transpeptidase 5¿by Carbapenems: MD and QM/MM Mechanistic Studies

    2018journal article

    View DOI
    0 cites

  33. Finding the structural requirements of diverse HIV-1 protease inhibitors using multiple QSAR modelling for lead identification

    2018journal article

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    0 cites

  34. Mechanistic Mapping of Aquatic Toxicity of Per- and Poly-fluoroalkyl Substances: Machine Learning-Driven Approach for Environmental Risk Assessment of 'Forever-Chemicals'

    1970preprint

    View DOI
    0 cites

  35. Development of 2D and 3D QSAR models of pyrazole derivatives as acetylcholine esterase inhibitors

    Journal of the Serbian Chemical Society1970journal article

    View DOI
    0 cites

  36. Advanced Chemometric Modeling Approaches for the Design of Multitarget Drugs Against Neurodegenerative Diseases

    1970book chapter

    View DOI
    0 cites

  37. Benzamide porphyrins with directly conjugated and distal pyridyl or pyridinium groups substituted to the porphyrin macrocycles: Study of the photosensitising abilities as inducers of apoptosis in cancer cells under photodynamic conditions

    Journal of Photochemistry and Photobiology B: Biology1970journal article

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    0 cites

  38. Exploring the flap dynamics of the South African HIV C-SA protease in presence of FDA-approved inhibitors: MD study

    Chemical Biology & Drug Design1970journal article

    View DOI
    0 cites

  39. QSAR modelling: a therapeutic patent review 2010-present

    Expert Opinion on Therapeutic Patents1970journal article

    View DOI
    0 cites

  40. Insight into the structural requirements of pyrimidine-based phosphodiesterase 10A (PDE10A) inhibitors by multiple validated 3D QSAR approaches

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  41. Possible anticancer agents: synthesis, pharmacological activity, and molecular modeling studies on some 5-N -Substituted-2-N-(substituted benzenesulphonyl)-L(+)Glutamines

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  42. Ligand- and structure- based drug design of non- steroidal aromatase inhibitors (NSAIs) in breast cancer

    Oncology: Breakthroughs in Research and Practice1970book

    View DOI
    0 cites

  43. Nitric oxide synthase (NOS) inhibitors in cancer angiogenesis

    Current Enzyme Inhibition1970journal article

    0 cites

  44. Nitric oxide synthase (NOS) inhibitors in cancer angiogenesis

    Current Enzyme Inhibition1970journal article

    0 cites

  45. Robust design of some selective matrix metalloproteinase-2 inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification: Syntheses and biological assays

    Bioorganic and Medicinal Chemistry1970journal article

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    0 cites

  46. Comparative validated molecular modeling of p53-HDM2 inhibitors as antiproliferative agents

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  47. Design of dual MMP-2/HDAC-8 inhibitors by pharmacophore mapping, molecular docking, synthesis and biological activity

    RSC Advances1970journal article

    View DOI
    0 cites

  48. Ligand-and structure-based drug design of non-steroidal aromatase inhibitors (NSAIs) in breast cancer

    Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment1970book

    View DOI
    0 cites

  49. Recent advances in multi-task QSAR modeling for drug design

    Pharmaceutical Sciences1970journal article

    View DOI
    0 cites

  50. Stepwise development of structure-activity relationship of diverse PARP-1 inhibitors through comparative and validated in silico modeling techniques and molecular dynamics simulation

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    0 cites

  51. Towards the development of anticancer drugs from andrographolide: Semisynthesis, bioevaluation, QSAR analysis and pharmacokinetic studies

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  52. Towards the development of anticancer drugs from andrographolide: Semisynthesis, bioevaluation, QSAR analysis and pharmacokinetic studies

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  53. Structural findings of cinnolines as anti-schizophrenic PDE10A inhibitors through comparative chemometric modeling

    Molecular Diversity1970journal article

    View DOI
    0 cites

  54. Structural findings of quinolone carboxylic acids in cytotoxic, antiviral, and anti-HIV-1 integrase activity through validated comparative molecular modeling studies

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  55. Cholesteryl ester transfer protein inhibitors in coronary heart disease: Validated comparative QSAR modeling of N, N-disubstituted trifluoro-3-amino-2-propanols

    Computers in Biology and Medicine1970journal article

    View DOI
    0 cites

  56. Exploration of structural and physicochemical requirements and search of virtual hits for aminopeptidase N inhibitors

    Molecular Diversity1970journal article

    View DOI
    0 cites

  57. Exploring QSAR and pharmacophore mapping of structurally diverse selective matrix metalloproteinase-2 inhibitors

    Journal of Pharmacy and Pharmacology1970journal article

    View DOI
    0 cites

  58. Exploring structural requirements of aurone derivatives as antimalarials by validated DFT-based QSAR, HQSAR, and COMFA-COMSIA approach

    Medicinal Chemistry Research1970journal article

    View DOI
    0 cites

  59. Ligand based validated comparative chemometric modeling and pharmacophore mapping of aurone derivatives as antimalarial agents

    Current Computer-Aided Drug Design1970journal article

    View DOI
    0 cites

  60. The role of 3D pharmacophore mapping based virtual screening for identification of novel anticancer agents: An overview

    Current Topics in Medicinal Chemistry1970journal article

    View DOI
    0 cites

  61. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  62. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  63. Chemometric modeling and pharmacophore mapping in coronary heart disease: 2-arylbenzoxazoles as cholesteryl ester transfer protein inhibitors

    MedChemComm1970journal article

    View DOI
    0 cites

  64. Structural findings of 2-Phenylindole-3-carbaldehyde derivatives for antimitotic activity by FA-sMLR QSAR analysis

    Chemical Biology and Drug Design1970journal article

    View DOI
    0 cites

  65. Comparative QSAR modelling of 2-phenylindole-3-carbaldehyde derivatives as potential antimitotic agents

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    0 cites

  66. QSAR modelling of pancreatic ß-cell KATP channel openers R/S-3,4-dihydro-2,2-dimethyl-6-halo-4-(substituted phenylaminocarbonylamino)-2H-1-benzopyrans using MLR-FA techniques

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

  67. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  68. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  69. QSAR study on some orally active uracil derivatives as human gonadotropin-releasing-hormone receptor antagonists

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  70. QSAR study on some orally active uracil derivatives as human gonadotropin-releasing-hormone receptor antagonists

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  71. Structural finding of R/S-3,4-dihydro-2,2-dimethyl-6-halo-4-(substituted phenylaminocarbonylamino)-2H-1-benzopyrans as selective pancreatic ß-cells K<inf>ATP-pß</inf> channel openers

    Canadian Journal of Chemistry1970journal article

    View DOI
    0 cites