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Amit Kumar Halder

University of PortoIN
ORCID0000-0002-4818-9047
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22

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Citations
1,574

via OpenAlex

Publications
123

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 (123)

Sorted by most cited.

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

    ACS Sustainable Chemistry & Engineering2019journal article

    View DOI
    183 cites

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

    Journal of Chemical Information and Modeling2019journal article

    View DOI
    116 cites

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

    RSC Advances1970journal article

    View DOI
    66 cites

  4. QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

    2021

    View DOI
    54 cites

  5. 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

    View DOI
    54 cites

  6. Turning deep-eutectic solvents into value-added products for CO2 capture: A desirability-based virtual screening study

    2022

    View DOI
    41 cites

  7. Potential of histone deacetylase inhibitors in the control and regulation of prostate, breast and ovarian cancer

    2022

    View DOI
    40 cites

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

    Molecules2021journal article

    View DOI
    39 cites

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

    Medicinal Chemistry Research1970journal article

    View DOI
    36 cites

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

    Chemosphere2020journal article

    View DOI
    35 cites

  11. 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
    32 cites

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

    Journal of Pharmacy and Pharmacology1970journal article

    View DOI
    32 cites

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

    2018journal article

    View DOI
    31 cites

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

    Expert Opinion on Therapeutic Patents1970journal article

    View DOI
    31 cites

  15. 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
    28 cites

  16. 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

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

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    26 cites

  18. Bioprotective Role of Phytocompounds Against the Pathogenesis of Non-alcoholic Fatty Liver Disease to Non-alcoholic Steatohepatitis: Unravelling Underlying Molecular Mechanisms

    2024

    View DOI
    25 cites

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

    Biomolecules2021journal article

    View DOI
    24 cites

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

    Molecules2019journal article

    View DOI
    23 cites

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

    2019journal article

    View DOI
    22 cites

  22. 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

  23. 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
    22 cites

  24. 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
    22 cites

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

    International Journal of Molecular Sciences2021journal article

    View DOI
    21 cites

  26. 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

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

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    21 cites

  28. Analgesic and Anti-inflammatory Activities of Trayodashang Guggulu, an Ayurvedic Formulation

    2022

    View DOI
    20 cites

  29. Advanced in Silico Methods for the Development of Anti- Leishmaniasis and Anti-Trypanosomiasis Agents

    2018

    View DOI
    20 cites

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

    International Journal of Molecular Sciences2022journal article

    View DOI
    19 cites

  31. First multi-target QSAR model for predicting the cytotoxicity of acrylic acid-based dental monomers

    2021

    View DOI
    19 cites

  32. 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

    View DOI
    19 cites

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

    Future Medicinal Chemistry2019journal article

    View DOI
    18 cites

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

    Molecular Diversity1970journal article

    View DOI
    18 cites

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

    Polymers2025journal article

    View DOI
    17 cites

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

    Molecules2023journal article

    View DOI
    15 cites

  37. Towards the Development of Anticancer Drugs from Andrographolide: Semisynthesis, Bioevaluation, QSAR Analysis and Pharmacokinetic Studies

    2015

    View DOI
    15 cites

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

    Molecules2022journal article

    View DOI
    14 cites

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

    Molecular Diversity1970journal article

    View DOI
    14 cites

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

    Journal of Molecular Liquids2025journal article

    View DOI
    12 cites

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

    Current Computer-Aided Drug Design1970journal article

    View DOI
    12 cites

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

    Chemical Biology and Drug Design1970journal article

    View DOI
    12 cites

  43. Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonists of Farnesoid X receptor in the management of NAFLD

    2023

    View DOI
    11 cites

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

    MedChemComm1970journal article

    View DOI
    11 cites

  45. In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus

    2022

    View DOI
    10 cites

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

    Current Computer-Aided Drug Design1970journal article

    View DOI
    10 cites

  47. 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
    10 cites

  48. 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
    10 cites

  49. Toxicological evaluation of Artocarpus lacucha ethyl acetate extract: in vitro and in vivo assessment

    2025

    View DOI
    9 cites

  50. Synthesis, Anticancer Activity, SAR and Binding Mode of Interaction Studies of Substituted Pentanoic Acids: Part II

    2021

    View DOI
    9 cites

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

    2018journal article

    View DOI
    9 cites

  52. 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
    8 cites

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

    Expert Opinion on Drug Discovery2023journal article

    View DOI
    7 cites

  54. Herbal Medicines for the Treatment of Liver Cirrhosis

    2023

    View DOI
    7 cites

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

    The Journal of Physical Chemistry C2025journal article

    View DOI
    6 cites

  56. 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

    View DOI
    6 cites

  57. Development of Predictive Linear and Non-linear QSTR Models for Aliivibrio Fischeri Toxicity of Deep Eutectic Solvents

    2019

    View DOI
    6 cites

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

    Future Medicinal Chemistry2019journal article

    View DOI
    6 cites

  59. 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
    6 cites

  60. 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
    6 cites

  61. Structural insights into the interactions of repositioning and known drugs for Alzheimer’s disease with hen egg white lysozyme by MM-GBSA

    2024

    View DOI
    5 cites

  62. 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
    5 cites

  63. 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

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

    Applied Sciences2025journal article

    View DOI
    4 cites

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

    Pharmaceuticals2024journal article

    View DOI
    4 cites

  66. Role of Natural Polysaccharides in the Management of Lifestyle Diseases

    2023

    View DOI
    4 cites

  67. Predicting mito-target interactions for per-and poly-fluoroalkyl compounds: Mapping mitochondrial toxicity on zebrafish voltage-dependent anion channel 2

    2025

    View DOI
    3 cites

  68. Phytochemicals as Therapeutic Agents for ESKAPE Pathogens

    2024

    View DOI
    3 cites

  69. Nitric Oxide Synthase (NOS) Inhibitors in Cancer Angiogenesis

    2015

    View DOI
    3 cites

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

    1970book chapter

    View DOI
    3 cites

  71. Predictive Quantitative Structure Toxicity Relationship Study on Avian Toxicity of Some Diverse Agrochemical Pesticides by Monte Carlo Method

    2016

    View DOI
    2 cites

  72. Nipah virus encephalitis: A cause for concern for Indian neurologists?

    2006

    View DOI
    2 cites

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

    Journal of the Serbian Chemical Society1970journal article

    View DOI
    2 cites

  74. Applications of Predictive QSPR Modeling for Deep Eutectic Solvents

    2025

    View DOI
    1 cites

  75. Genetic algorithm-<i>de novo</i>, molecular dynamics and MMGBSA based modelling of a novel Benz-pyrazole based anticancer ligand to functionally revert mutant P53 into wild type P53

    2023

    View DOI
    1 cites

  76. Pharmacovigilance of Herbal Medicines for Lifestyle Diseases

    2023

    View DOI
    1 cites

  77. Evaluation of endurance ability among football players

    2022

    View DOI
    1 cites

  78. Rational design of derivatives and analogs of phenylacetyl isoglutamine synthesis biological activity and molecular modeling

    2015

    1 cites

  79. Epstein–Barr Virus and Treatment of Its Infection

    2014

    View DOI
    1 cites

  80. 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
    1 cites

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

    Oncology: Breakthroughs in Research and Practice1970book

    View DOI
    1 cites

  82. 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

  83. Multi-scale in-silico modelling to unveil structural requirements for DNA-PK inhibitors as radiosensitizers and MolSHAP based design of novel ligands

    2025

    View DOI
    0 cites

  84. Role of nanomedicines in type 2 diabetes

    2025

    View DOI
    0 cites

  85. List of contributors

    2025

    View DOI
    0 cites

  86. Nanomedicines to alleviate hepatic metabolic disorders

    2025

    View DOI
    0 cites

  87. Nanotechnology for the therapeutic use of biologics to treat metabolic disorders

    2025

    View DOI
    0 cites

  88. Prebiotics and Probiotics in Alzheimer’s Disease

    2025

    View DOI
    0 cites

  89. Preclinical Evaluation of Thrombocytopenic Activity of Hydro-Alcoholic Extract of Psidium guajava L. Fruits on Wistar Rats with in silico Modelling on Dengue Virus Protease Inhibitors

    2025

    View DOI
    0 cites

  90. Targeting Nafld and Nash with Tinospora Crispa: Insights from Network Pharmacology and Molecular Dynamics

    2025

    View DOI
    0 cites

  91. Membrane-disrupting antibacterial activity of Artocarpus lacucha bark extract: a mechanistic study through experimental and computational approaches

    2025

    View DOI
    0 cites

  92. Biological cellular structures used in biosensors

    2025

    View DOI
    0 cites

  93. Contributors

    2025

    View DOI
    0 cites

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

    2024working paper

    View DOI
    0 cites

  95. Mapping Mitochondrial Channel Toxicity: A Case Study for Predicting Mito-Target Interactions for the Per- and Poly-Fluoroalkyl Compounds on the Zebrafish Voltage-Dependent Anion Channel 2

    2024

    View DOI
    0 cites

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

    Journal of Molecular Graphics and Modelling2024journal article

    View DOI
    0 cites

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

    Science of The Total Environment2023journal article

    View DOI
    0 cites

  98. SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case Study

    2023

    View DOI
    0 cites

  99. Finding Structural Requirements of Structurally Diverse Α-Glucosidase and Α-Amylase Inhibitors Through Validated and Predictive 2D-QSAR and 3D-QSAR Analyses

    Journal of Molecular Graphics and Modelling2023journal article

    View DOI
    0 cites

  100. Comparative analysis of selected physical fitness components among team game players

    2022

    View DOI
    0 cites

  101. Modelling and molecular dynamics simulation of novel anticancer ligand for restructuring mutant P53 into wild type

    2022

    View DOI
    0 cites

  102. A multi-target in silico model for anti haematological cancers drugs discovery.

    2021

    0 cites

  103. A multi-target &amp;lt;em&amp;gt;in silico&amp;lt;/em&amp;gt; model for anti haematological cancers drugs discovery.

    2021

    View DOI
    0 cites

  104. Chemometric Modeling of Daphnia Toxicity

    2021

    View DOI
    0 cites

  105. Additional file 4 of QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

    2021

    View DOI
    0 cites

  106. Additional file 3 of QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

    2021

    View DOI
    0 cites

  107. Additional file 2 of QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

    2021

    View DOI
    0 cites

  108. Additional file 5 of QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

    2021

    View DOI
    0 cites

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

    2020preprint

    View DOI
    0 cites

  110. Synthesis, biological evaluation, and enzyme assay of some 5-N-substituted-2-N- (arylsulphonyl)-L(+)glutamines as potential anticancer agents

    2020

    View DOI
    0 cites

  111. Development of Nitric Oxide Synthase (NOS) Inhibitors for Cancer Angiogenesis

    2015

    View DOI
    0 cites

  112. 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

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

    Current Enzyme Inhibition1970journal article

    0 cites

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

    Current Enzyme Inhibition1970journal article

    0 cites

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

    Pharmaceutical Sciences1970journal article

    View DOI
    0 cites

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

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

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

    Current Topics in Medicinal Chemistry1970journal article

    0 cites

  118. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  119. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  120. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

  121. QSAR study on coumarins as antimeningoencephalitic agents

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

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

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites

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

    Internet Electronic Journal of Molecular Design1970journal article

    0 cites