Skip to content
GraphTheory.in

Sk. Abdul Amin

Institute of Pharmacy, Jalpaiguri, Govt. of West BengalIN
ORCID0000-0003-4799-7322
Claim this profile
h-index
30

via OpenAlex

Citations
3,874

via OpenAlex

Publications
170

About

I have ten years of experience (from 2016 to the present) in cheminformatics and chemometric modeling studies in computer-aided drug design (CADD), computational chemical biology, and large-scale structure-activity relationship analysis. In today's rapidly evolving cheminformatics landscape, where AI-driven tools like ChatGPT, and advanced molecular modeling software have lowered technical barriers, true expertise lies beyond mere tool usage. What sets me apart is not just my skills to adopt these technologies, but my critical thinking and innovative problem-solving skills - essential for tackling complex challenges in molecular design, drug discovery, and computational chemistry. Currently, I am working as a Lecturer at Institute of Pharmacy, Jalpaiguri, Govt. of West Bengal. Previously, I worked as an Assistant Professor at JIS University, Kolkata, India. I earned my Ph.D. (Pharmacy) from Jadavpur University, Kolkata, India. I was awarded a CSIR-SRF (Senior Research Fellowship) by the Council of Scientific and Industrial Research (CSIR), New Delhi, India in 2019. I also have Post-doctoral experience from Università degli Studi di Salerno, SA, Italy. I have published research and review articles [130 where 95+ in Q1 and Q2 journals] (Journal of Medicinal Chemistry, Green Chemistry, Pharmacological Research, European Journal of Medicinal Chemistry, Bioorganic & Medicinal Chemistry Letters, Expert Opinion on Drug Discovery, Scientific Reports, ACS Omega, Computers in Biology and Medicine, SAR and QSAR in Environmental Research, Future Medicinal Chemistry, Journal of Biomolecular Structure and Dynamics, Toxicology In Vitro, New Journal of Chemistry, etc.); and book chapters. My current SCOPUS h-index is 29, Total Citations: 3,500+ (as on March 2026). Link for details: https://scholargps.com/scholars/26325262235477/sk-abdul-amin I am a heritage enthusiast who loves books, film & music. I am an ardent champion of free expression.

Research areas

  • Chemistry
  • Medicine
  • Biology
  • Computational biology
  • Biochemistry

Publications (170)

Sorted by most cited.

  1. Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    576 cites

  2. HDAC6 as privileged target in drug discovery: A perspective

    Pharmacological Research1970journal article

    View DOI
    243 cites

  3. Protease targeted COVID-19 drug discovery and its challenges: Insight into viral main protease (Mpro) and papain-like protease (PLpro) inhibitors

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    190 cites

  4. Design of Aminopeptidase N Inhibitors as Anti-cancer Agents

    Journal of Medicinal Chemistry1970journal article

    View DOI
    128 cites

  5. Histone deacetylase 3 (HDAC3) inhibitors as anticancer agents: A review

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    117 cites

  6. Inhibitors of gelatinases (MMP-2 and MMP-9) for the management of hematological malignancies

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    115 cites

  7. Chemical-informatics approach to COVID-19 drug discovery: Monte Carlo based QSAR, virtual screening and molecular docking study of some in-house molecules as papain-like protease (PLpro) inhibitors

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    111 cites

  8. Histone deacetylase 8 (HDAC8) and its inhibitors with selectivity to other isoforms: An overview

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    110 cites

  9. Contrast, Coagulation, and Fibrinolysis

    1986

    View DOI
    79 cites

  10. HDAC3 is a potential validated target for cancer: An overview on the benzamide-based selective HDAC3 inhibitors through comparative SAR/QSAR/QAAR approaches

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    79 cites

  11. Combating breast cancer with non-steroidal aromatase inhibitors (NSAIs): Understanding the chemico-biological interactions through comparative SAR/QSAR study

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    69 cites

  12. Is dual inhibition of metalloenzymes HDAC-8 and MMP-2 a potential pharmacological target to combat hematological malignancies?

    Pharmacological Research1970journal article

    View DOI
    69 cites

  13. Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors

    Journal of Molecular Structure1970journal article

    View DOI
    65 cites

  14. Design, synthesis and biological screening of 2-aminobenzamides as selective HDAC3 inhibitors with promising anticancer effects

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    61 cites

  15. Small molecule drug conjugates (SMDCs): an emerging strategy for anticancer drug design and discovery

    New Journal of Chemistry1970journal article

    View DOI
    57 cites

  16. Exploring pyrazolo[3,4-d]pyrimidine phosphodiesterase 1 (PDE1) inhibitors: a predictive approach combining comparative validated multiple molecular modelling techniques

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    57 cites

  17. First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery

    Molecular Diversity1970journal article

    View DOI
    53 cites

  18. First molecular modeling report on novel arylpyrimidine kynurenine monooxygenase inhibitors through multi-QSAR analysis against Huntington's disease: A proposal to chemists!

    Bioorganic and Medicinal Chemistry Letters1970journal article

    View DOI
    45 cites

  19. Design, synthesis, biological evaluation and molecular docking study of arylcarboxamido piperidine and piperazine-based hydroxamates as potential HDAC8 inhibitors with promising anticancer activity

    European Journal of Pharmaceutical Sciences1970journal article

    View DOI
    43 cites

  20. Structure-activity relationships of HDAC8 inhibitors: Non-hydroxamates as anticancer agents

    Pharmacological Research1970journal article

    View DOI
    42 cites

  21. First report on the structural exploration and prediction of new BPTES analogs as glutaminase inhibitors

    Journal of Molecular Structure1970journal article

    View DOI
    42 cites

  22. Good and bad molecular fingerprints for human rhinovirus 3C protease inhibition: identification, validation, and application in designing of new inhibitors through Monte Carlo-based QSAR study

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    41 cites

  23. Histone deacetylase 3 inhibitors in learning and memory processes with special emphasis on benzamides

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    41 cites

  24. Structure-activity relationships of hydroxamate-based histone deacetylase-8 inhibitors: Reality behind anticancer drug discovery

    Future Medicinal Chemistry1970journal article

    View DOI
    40 cites

  25. Synthesis, biological evaluation, and molecular docking analysis of novel linker-less benzamide based potent and selective HDAC3 inhibitors

    Bioorganic Chemistry1970journal article

    View DOI
    33 cites

  26. Hydroxyethylamine derivatives as HIV-1 protease inhibitors: a predictive QSAR modelling study based on Monte Carlo optimization

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    33 cites

  27. A review on camptothecin analogs with promising cytotoxic profile

    Anti-Cancer Agents in Medicinal Chemistry1970journal article

    View DOI
    32 cites

  28. Diverse classes of HDAC8 inhibitors: In search of molecular fingerprints that regulate activity

    Future Medicinal Chemistry1970journal article

    View DOI
    32 cites

  29. Pharmacoinformatics study of Piperolactam A from Piper betle root as new lead for non steroidal anti fertility drug development

    Computational Biology and Chemistry1970journal article

    View DOI
    31 cites

  30. Updated chemical scaffolds of ABCG2 inhibitors and their structure-inhibition relationships for future development

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    30 cites

  31. Modelling the cytotoxic activity of pyrazolo-triazole hybrids using descriptors calculated from the open source tool “PaDEL-descriptor”

    Journal of Taibah University for Science1970journal article

    View DOI
    29 cites

  32. Protease targeted COVID-19 drug discovery: What we have learned from the past SARS-CoV inhibitors?

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    29 cites

  33. Design, synthesis and binding mode of interaction of novel small molecule o-hydroxy benzamides as HDAC3-selective inhibitors with promising antitumor effects in 4T1-Luc breast cancer xenograft model

    Bioorganic Chemistry1970journal article

    View DOI
    28 cites

  34. In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2

    New Journal of Chemistry1970journal article

    View DOI
    28 cites

  35. 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

  36. Are inhibitors of histone deacetylase 8 (HDAC8) effective in hematological cancers especially acute myeloid leukemia (AML) and acute lymphoblastic leukemia (ALL)?

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    27 cites

  37. Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    27 cites

  38. Designing potential HDAC3 inhibitors to improve memory and learning

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    27 cites

  39. Selective and nonselective HDAC8 inhibitors: A therapeutic patent review

    Pharmaceutical Patent Analyst1970journal article

    View DOI
    27 cites

  40. Monte Carlo based modelling approach for designing and predicting cytotoxicity of 2-phenylindole derivatives against breast cancer cell line MCF7

    Toxicology in Vitro1970journal article

    View DOI
    26 cites

  41. A review of MMP-2 structures and binding mode analysis of its inhibitors to strategize structure-based drug design

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    24 cites

  42. Development of decision trees to discriminate HDAC8 inhibitors and non-inhibitors using recursive partitioning

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    24 cites

  43. Understanding Chemico-Biological Interactions of Glutamate MMP-2 Inhibitors through Rigorous Alignment-Dependent 3D-QSAR Analyses

    ChemistrySelect1970journal article

    View DOI
    23 cites

  44. Density functional theory (DFT) studies in HDAC-based chemotherapeutics: Current findings, case studies and future perspectives

    Computers in Biology and Medicine1970journal article

    View DOI
    22 cites

  45. Exploring sodium glucose cotransporter (SGLT2) inhibitors with machine learning approach: A novel hope in anti-diabetes drug discovery

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    22 cites

  46. Ligand-based design of anticancer MMP2 inhibitors: A review

    Future Medicinal Chemistry1970journal article

    View DOI
    22 cites

  47. Insight into structural features of phenyltetrazole derivatives as ABCG2 inhibitors for the treatment of multidrug resistance in cancer

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    21 cites

  48. Recent trends in fragment-based anticancer drug design strategies against different targets: A mini-review

    Biochemical Pharmacology1970journal article

    View DOI
    21 cites

  49. Structural exploration of hydroxyethylamines as HIV-1 protease inhibitors: new features identified

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    21 cites

  50. Structural exploration for the refinement of anticancer matrix metalloproteinase-2 inhibitor designing approaches through robust validated multi-QSARs

    Journal of Molecular Structure1970journal article

    View DOI
    20 cites

  51. Possible binding mode analysis of pyrazolo-Triazole hybrids as potential anticancer agents through validated molecular docking and 3D-QSAR modeling approaches

    Letters in Drug Design and Discovery1970journal article

    View DOI
    20 cites

  52. Exploring structural requirements of unconventional Knoevenagel-type indole derivatives as anticancer agents through comparative QSAR modeling approaches

    Canadian Journal of Chemistry1970journal article

    View DOI
    20 cites

  53. Structural exploration of tetrahydroisoquinoline derivatives as HDAC8 inhibitors through multi-QSAR modeling study

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    18 cites

  54. Reliable structural information for rational design of benzoxazole type potential cholesteryl ester transfer protein (CETP) inhibitors through multiple validated modeling techniques

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    18 cites

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

    Future Medicinal Chemistry1970journal article

    View DOI
    18 cites

  56. Insight into the structural requirements of theophylline-based aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors through multi-QSAR modeling and molecular docking approaches

    Current Drug Discovery Technologies1970journal article

    View DOI
    18 cites

  57. How the structural properties of the indole derivatives are important in kinase targeted drug design?: A case study on tyrosine kinase inhibitors

    Bioorganic and Medicinal Chemistry1970journal article

    View DOI
    17 cites

  58. Urea transporter and its specific and nonspecific inhibitors: State of the art and pharmacological perspective

    European Journal of Pharmacology1970journal article

    View DOI
    17 cites

  59. Multiple molecular modelling studies on some derivatives and analogues of glutamic acid as matrix metalloproteinase-2 inhibitors<sup>$</sup>

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    17 cites

  60. Insight into the structural requirement of aryl sulphonamide based gelatinases (MMP-2 and MMP-9) inhibitors–Part I: 2D-QSAR, 3D-QSAR topomer CoMFA and Naïve Bayes studies–First report of 3D-QSAR Topomer CoMFA analysis for MMP-9 inhibitors and jointly inhibitors of gelatinases together

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    16 cites

  61. Quantitative activity-activity relationship (QAAR) driven design to develop hydroxamate derivatives of pentanoic acids as selective HDAC8 inhibitors: synthesis, biological evaluation and binding mode of interaction studies

    New Journal of Chemistry1970journal article

    View DOI
    16 cites

  62. Exploring in house glutamate inhibitors of matrix metalloproteinase-2 through validated robust chemico-biological quantitative approaches

    Structural Chemistry1970journal article

    View DOI
    16 cites

  63. Designing potential antitrypanosomal thiazol-2-ethylamines through predictive regression based and classification based QSAR analyses

    Current Drug Discovery Technologies1970journal article

    View DOI
    15 cites

  64. Identification of structural fingerprints for ABCG2 inhibition by using Monte Carlo optimization, Bayesian classification, and structural and physicochemical interpretation (SPCI) analysis

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    15 cites

  65. Exploration of histone deacetylase 8 inhibitors through classification QSAR study: Part II

    Journal of Molecular Structure1970journal article

    View DOI
    15 cites

  66. Corrigendum to “Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview” [Eur. J. Med. Chem. 194 (2020) 112260] (European Journal of Medicinal Chemistry (2020) 194, (S0223523420302270), (10.1016/j.ejmech.2020.112260))

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    15 cites

  67. QSAR modelling on a series of arylsulfonamide-based hydroxamates as potent MMP-2 inhibitors

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    15 cites

  68. Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    15 cites

  69. Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery

    Molecular Diversity1970journal article

    View DOI
    14 cites

  70. Structural exploration of arylsulfonamide-based ADAM17 inhibitors through validated comparative multi-QSAR modelling studies

    Journal of Molecular Structure1970journal article

    View DOI
    13 cites

  71. Exploration of good and bad structural fingerprints for inhibition of indoleamine-2,3-dioxygenase enzyme in cancer immunotherapy using Monte Carlo optimization and Bayesian classification QSAR modeling

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    13 cites

  72. Homoisoflavonoids as potential antiangiogenic agents for retinal neovascularization

    Biomedicine and Pharmacotherapy1970journal article

    View DOI
    13 cites

  73. Histone deacetylase 8 in focus: Decoding structural prerequisites for innovative epigenetic intervention beyond hydroxamates

    International Journal of Biological Macromolecules1970journal article

    View DOI
    12 cites

  74. Unraveling HDAC11: Epigenetic orchestra in different diseases and structural insights for inhibitor design

    Biochemical Pharmacology1970journal article

    View DOI
    12 cites

  75. Binary quantitative activity-activity relationship (QAAR) studies to explore selective HDAC8 inhibitors: In light of mathematical models, DFT-based calculation and molecular dynamic simulation studies

    Journal of Molecular Structure1970journal article

    View DOI
    12 cites

  76. Essential elements regulating HDAC8 inhibition: a classification based structural analysis and enzyme-inhibitor interaction study of hydroxamate based HDAC8 inhibitors

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    12 cites

  77. Integrating regression and classification-based QSARs with molecular docking analyses to explore the structure-antiaromatase activity relationships of letrozole-based analogs

    Canadian Journal of Chemistry1970journal article

    View DOI
    12 cites

  78. Structural requirements of some derivatives based on natural alkaloid lycorine for their dengue inhibitory activity to accelerate dengue drug discovery efforts

    2016

    11 cites

  79. Exploring structural requirements of HDAC10 inhibitors through comparative machine learning approaches

    Journal of Molecular Graphics and Modelling1970journal article

    View DOI
    11 cites

  80. An integrated ligand-based modelling approach to explore the structure-property relationships of influenza endonuclease inhibitors

    Structural Chemistry1970journal article

    View DOI
    11 cites

  81. First molecular modelling report on tri-substituted pyrazolines as phosphodiesterase 5 (PDE5) inhibitors through classical and machine learning based multi-QSAR analysis

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    10 cites

  82. Advances in structure-activity relationships of HDAC inhibitors as HIV latency-reversing agents

    Expert Opinion on Drug Discovery1970journal article

    View DOI
    10 cites

  83. A fragment-based structural analysis of MMP-2 inhibitors in search of meaningful structural fragments

    Computers in Biology and Medicine1970journal article

    View DOI
    10 cites

  84. Synthesis, biological activity, structure activity relationship study and liposomal formulation development of some arylsulfonyl pyroglutamic acid derivatives

    Journal of Molecular Structure1970journal article

    View DOI
    10 cites

  85. An integrated QSAR modeling approach to explore the structure–property and selectivity relationships of N-benzoyl-l-biphenylalanines as integrin antagonists

    Molecular Diversity1970journal article

    View DOI
    10 cites

  86. Identification of molecular fingerprints of phenylindole derivatives as cytotoxic agents: a multi-QSAR approach

    Structural Chemistry1970journal article

    View DOI
    9 cites

  87. A detail survey and analysis of selectivity criteria for indole-based histone deacetylase 8 (HDAC8) inhibitors

    Journal of Molecular Structure1970journal article

    View DOI
    9 cites

  88. Synthesis, anticancer activity, SAR and binding mode of interaction studies of substituted pentanoic acids: Part II

    Future Medicinal Chemistry1970journal article

    View DOI
    9 cites

  89. Structural analysis of arylsulfonamide-based carboxylic acid derivatives: a QSAR study to identify the structural contributors toward their MMP-9 inhibition

    Structural Chemistry1970journal article

    View DOI
    9 cites

  90. Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling

    Molecular Diversity1970journal article

    View DOI
    8 cites

  91. Unmasking of crucial structural fragments for coronavirus protease inhibitors and its implications in COVID-19 drug discovery

    Journal of Molecular Structure1970journal article

    View DOI
    8 cites

  92. Collagenases and gelatinases and their inhibitors as anticancer agents

    Cancer-Leading Proteases: Structures, Functions, and Inhibition1970book chapter

    View DOI
    8 cites

  93. Exploring indole derivatives as myeloid cell leukaemia-1 (Mcl-1) inhibitors with multi-QSAR approach: A novel hope in anti-cancer drug discovery

    New Journal of Chemistry1970journal article

    View DOI
    8 cites

  94. An integrated multi-QSAR modeling approach for designing knoevenagel-type indoles with enhancing cytotoxic profiles

    Current Computer-Aided Drug Design1970journal article

    View DOI
    8 cites

  95. pDILI_v1: A Web-Based Machine Learning Tool for Predicting Drug-Induced Liver Injury (DILI) Integrating Chemical Space Analysis and Molecular Fingerprints

    ACS Omega2025journal article

    View DOI
    7 cites

  96. ML-based Read-Across Structure-Property Relationship (RASPR) strategy for predicting protein resistance of self-assembled monolayers (SAMs) as anti-biofouling materials

    Materials Today Communications1970journal article

    View DOI
    7 cites

  97. Exploring molecular fragments for fraction unbound in human plasma of chemicals: a fragment-based cheminformatics approach

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    7 cites

  98. Exploring the structural aspects of ureido-amino acid-based APN inhibitors: a validated comparative multi-QSAR modelling study

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    7 cites

  99. Shedding light on designing potential meprin β inhibitors through ligand-based robust validated computational approaches: A proposal to chemists!

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    7 cites

  100. Understanding of General People about COVID-19: A Cross-Sectional Online Survey and Qualitative Presentation

    2020

    View DOI
    6 cites

  101. A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics

    Molecular Diversity1970journal article

    View DOI
    6 cites

  102. PPARγ modulator predictor (PGMP_v1): chemical space exploration and computational insights for enhanced type 2 diabetes mellitus management

    Molecular Diversity1970journal article

    View DOI
    5 cites

  103. Identification of structural fingerprints among natural inhibitors of HDAC1 to accelerate nature-inspired drug discovery in cancer epigenetics

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    5 cites

  104. Exploring different classification-dependent QSAR modelling strategies for HDAC3 inhibitors in search of meaningful structural contributors

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    5 cites

  105. Host P2X<sub>7</sub>R-p<sub>38</sub>MAPK axis mediated intra-macrophage leishmanicidal activity of Spergulin-A

    Experimental Parasitology1970journal article

    View DOI
    5 cites

  106. Integrating machine learning with in silico studies and Quantum Chemistry: Exploring novel compounds through multiscale screening targeting the CDK2 enzyme

    Computers in Biology and Medicine2025journal article

    View DOI
    4 cites

  107. Machine learning-assisted comparative QSTR, i-QSTTR, qRASTR, and i-qRASTTR modelling for toxicity of Ionic liquids against three different bacteria S. aureus, E. coli, and P. aeruginosa

    Journal of Hazardous Materials2025journal article

    View DOI
    4 cites

  108. First report on analysis of chemical space, scaffold diversity, critical structural features of HDAC11 inhibitors

    Molecular Diversity2025journal article

    View DOI
    4 cites

  109. Structural insights and molecular profiling of a large set of diverse compounds targeting PPARγ: from comprehensive cheminformatics approach to tool development

    SAR and QSAR in Environmental Research2025journal article

    View DOI
    4 cites

  110. Cytotoxicity and mutagenicity of 5-methylchrysene and its 1,2-dihydrodiol in V79MZ cells modified to express human CYP1A1 or CYP1B1, in the presence or absence of human GSTP1 coexpression

    2008

    View DOI
    4 cites

  111. A semiempirical and machine learning approach for fragment-based structural analysis of non-hydroxamate HDAC3 inhibitors

    Biophysical Chemistry1970journal article

    View DOI
    4 cites

  112. Fragment-based QSAR study to explore the structural requirements of DPP-4 inhibitors: a stepping stone towards better type 2 diabetes mellitus management

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    4 cites

  113. Quasi-SMILES as a Tool for Peptide QSAR Modelling

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

    View DOI
    4 cites

  114. Dissecting the Drug Development Strategies Against SARS-CoV-2 Through Diverse Computational Modeling Techniques

    Methods in Pharmacology and Toxicology1970book chapter

    View DOI
    4 cites

  115. Structural findings of pyrazolo[1,5- a ]pyrimidine compounds for their Pim-1/2 kinase inhibition as potential anticancer agents

    2017

    3 cites

  116. Metal bioaccumulation prediction via QSPR-q-RASPR synergy and cross-species risk analysis

    Green Chemistry1970journal article

    View DOI
    3 cites

  117. Exploring fingerprints for antidiabetic therapeutics related to peroxisome proliferator-activated receptor gamma (PPARγ) modulators: A chemometric modeling approach

    Computational Biology and Chemistry1970journal article

    View DOI
    3 cites

  118. Therapies of hematological malignancies: An overview of the potential targets and their inhibitors

    Current Chemical Biology1970journal article

    View DOI
    3 cites

  119. Cheminformatics in advancing dengue antiviral research: From conventional molecular modeling (MM) to current artificial intelligence (AI) approaches

    European Journal of Medicinal Chemistry Reports2025journal article

    View DOI
    2 cites

  120. Exploring DPP-4: Implications in diverse diseases and structural insights for novel inhibitor design

    2025

    View DOI
    2 cites

  121. Exploring molecular fingerprints of different drugs having bile interaction: a stepping stone towards better drug delivery

    Molecular Diversity1970journal article

    View DOI
    2 cites

  122. Nitrogen-containing heterocycles as important scaffold for selective and potent HDAC8 inhibition: a step towards effective, non-toxic and selective HDAC8 inhibitor discovery

    Journal of Biomolecular Structure and Dynamics1970journal article

    View DOI
    2 cites

  123. 2D-QSAR Studies: Regression and Classification-Based QSAR Studies

    Modeling Inhibitors of Matrix Metalloproteinases1970book chapter

    View DOI
    2 cites

  124. In Silico Discovery of Class IIb HDAC Inhibitors: The State of Art

    Challenges and Advances in Computational Chemistry and Physics1970book chapter

    View DOI
    2 cites

  125. Unveiling chemical space, scaffold diversity, critical structural features of pesticides: A comprehensive QSAR, qRASAR, machine learning studies to predict pesticides toxicity

    2025

    View DOI
    1 cites

  126. Novel insights into structure–activity relationships of kynurenine 3-monooxygenase inhibitors (KMOis) with emphasis on chemical space, activity landscape exploration

    Expert Opinion on Drug Discovery2025journal article

    View DOI
    1 cites

  127. Exploring Structural Requirements of Diarylurea Derivatives as VEGFR-2 Inhibitors Through Comparative QSAR Modeling Study

    2020

    1 cites

  128. First Report on the Validated Classification-Based Chemometric Modeling of Human Rhinovirus 3C Protease (HRV 3Cpro) Inhibitors

    2018

    View DOI
    1 cites

  129. Modeling Inhibitors of Gelatinases

    Modeling Inhibitors of Matrix Metalloproteinases1970book chapter

    View DOI
    1 cites

  130. Other Modeling Approaches: Pharmacophore Mapping, Molecular Docking, and Molecular Dynamic Simulation Studies

    Modeling Inhibitors of Matrix Metalloproteinases1970book chapter

    View DOI
    1 cites

  131. Application of Computation in the Biosynthesis of Phytochemicals

    Computational Phytochemistry1970book chapter

    View DOI
    1 cites

  132. Integrin antagonists: A special emphasis on structural requirements of n-benzoyl-l-biphenylalanines as α<inf>4</inf>β<inf>7</inf> and α<inf>4</inf>β<inf>1</inf> antagonists

    Current Signal Transduction Therapy1970journal article

    View DOI
    1 cites

  133. An integrated machine learning and chemical space network approach for the design of potent epigenetic HDAC6 inhibitors for targeting neurological disorders

    Molecular Diversity2026journal article

    View DOI
    0 cites

  134. MMP-9i Predictor v1.0: an integrative machine learning platform for predicting MMP-9 inhibitors using chemical space analysis and explainable models

    Journal of Computer-Aided Molecular Design2026journal article

    View DOI
    0 cites

  135. KOC-WebPredictor: An Open-Access Tool for Prediction and Insights into Soil Sorption

    ACS Omega2026journal article

    View DOI
    0 cites

  136. Decoding structural fingerprints to elucidate the mechanism of action of anti-apoptotic protein Mcl-1

    SAR and QSAR in Environmental Research2026journal article

    View DOI
    0 cites

  137. Author response for "A Multimodal Approach Integrating Spectroscopy, Deep Learning guided Molecular Docking, and Molecular Dynamics simulation for predictive assessment of Pioglitazone to albumin binding for Formulation development"

    2026

    View DOI
    0 cites

  138. KidneyTox_v1.0 enables explainable artificial intelligence prediction of nephrotoxicity in small molecules

    2026

    View DOI
    0 cites

  139. A battleship between hydroxamates versus non-hydroxamates: Exploring semi-empirical quantum properties, chemical space network, activity landscape, scaffold diversity of HDAC3 inhibitors to improve memory and learning

    Journal of Molecular Graphics and Modelling2026journal article

    View DOI
    0 cites

  140. Author response for "A Multimodal Approach Integrating Spectroscopy, Deep Learning guided Molecular Docking, and Molecular Dynamics simulation for predictive assessment of Pioglitazone to albumin binding for Formulation development"

    2025

    View DOI
    0 cites

  141. First 4D-QSAR Study of Human Kynurenine 3 Monooxygenase (hKMO) Inhibitors: Integrating Chemical Space Networks and an Explainable Artificial Intelligence Platform for Neurodegenerative Disease Drug Discovery

    ACS Omega2025journal article

    View DOI
    0 cites

  142. AI/ML‐Driven DPP‐4 Inhibitor Predictor (d4p_v1) for Enhanced Type 2 Diabetes Mellitus Management: Insights Into Chemical Space, Fingerprints, and Electrostatic Potential Maps

    Archiv der Pharmazie2025journal article

    View DOI
    0 cites

  143. Inference of Gene Regulatory Networks for Drug Repurposing: A CLR-Based Strategy to Predict Transcriptional Drug Effects

    2025conference paper

    View DOI
    0 cites

  144. Author response for "Metal bioaccumulation prediction &lt;i&gt;via&lt;/i&gt; QSPR-q-RASPR synergy and cross-species risk analysis"

    2025

    View DOI
    0 cites

  145. Role of Cheminformatics and Chemometrics in Drug design and Discovery

    2025

    View DOI
    0 cites

  146. COMPARISON OF EFFICACY OF TAZAROTENE/BETAMETHASONE VERSUS CALCIPOTRIOL/BETAMETHASONE IN PATIENTS WITH MILD TO MODERATE PLAQUE PSORIASIS

    2024

    View DOI
    0 cites

  147. COMPARISON OF EFFICACY OF ORAL AZITHROMYCIN PLUS TOPICAL BENZYL PEROXIDE VERSUS ORAL DOXYCYCLINE PLUS TOPICAL BENZYL PEROXIDE IN TREATMENT OF ACNE VULGARIS

    2024

    View DOI
    0 cites

  148. Host P2X &lt;sub&gt;7&lt;/sub&gt;R-P &lt;sub&gt;38&lt;/sub&gt;MAPK Axis Mediated Intra-Macrophage Leishmanicidal Activity of Spergulin-A

    2022

    View DOI
    0 cites

  149. 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

  150. A Comparative Multi-QSAR Modelling and Molecular Docking Studies of Some Arylsulfonamide-Based ADAM17 Inhibitors as Anticancer Agents

    2020

    0 cites

  151. Discriminations of Actives from Inactives HDAC8 Inhibitors: Molecular Modeling Study to Explore Essential Molecular Fingerprints

    2020

    0 cites

  152. Exploring the Structural Aspects of Ureido Amino Acid-Based APN Inhibitors through Validated Comparative Regression and Classification Based Molecular Modeling Studies

    2020

    0 cites

  153. Contributors

    2020

    View DOI
    0 cites

  154. Contributors

    2018

    View DOI
    0 cites

  155. Supplementary material : Homoisoflavonoids as potential antiangiogenic agents for retinal neovascularization

    2017

    0 cites

  156. Iconography : Homoisoflavonoids as potential antiangiogenic agents for retinal neovascularization

    2017

    0 cites

  157. Cheminformatics Tool Stash are Striking Programming Improvement Packs that Permit Cheminformaticians to Foster Custom PC Applications for Use in Virtual Screening

    2015

    0 cites

  158. A multimodal approach integrating spectroscopy, deep learning guided molecular docking, and molecular dynamics simulation for predictive assessment of pioglitazone to albumin binding for formulation development

    Analytical Methods1970journal article

    View DOI
    0 cites

  159. Exploring Structural Requirements of HDAC10 Inhibitors Through Comparative Machine Learning Approaches

    SSRN1970other

    View DOI
    0 cites

  160. Gelatinases and Their Inhibitors

    Modeling Inhibitors of Matrix Metalloproteinases1970book chapter

    View DOI
    0 cites

  161. Insight into the structural requirements of gelatinases (MMP-2 and MMP-9) inhibitors by multiple validated molecular modelling approaches: Part II

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  162. Discriminations of active from inactive HDAC8 inhibitors Part II: Bayesian classification study to find molecular fingerprints

    SAR and QSAR in Environmental Research1970journal article

    View DOI
    0 cites

  163. Discriminations of Actives from Inactives HDAC8 Inhibitors: Molecular Modeling Study to Explore Essential Molecular Fingerprints

    SSRN1970other

    0 cites

  164. Exploring the Structural Aspects of Ureido Amino Acid-Based APN Inhibitors through Validated Comparative Regression and Classification Based Molecular Modeling Studies

    SSRN1970other

    0 cites

  165. Fight against novel coronavirus: A perspective of medicinal chemists

    European Journal of Medicinal Chemistry1970journal article

    View DOI
    0 cites

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

    Journal of the Indian Chemical Society1970journal article

    0 cites

  167. Elaboration of host P2X<sub>7</sub>R-P<sub>38</sub>MAPK axis involvement against intracellular leishmania donovani by Spergulin-A: A comprehensive study

    bioRxiv1970other

    View DOI
    0 cites

  168. Histone deacetylase 3 and its inhibitors

    Advances in Medicine and Biology1970book chapter

    0 cites

  169. Structural findings of pyrazolo[1,5-a]pyrimidine compounds for their Pim-1/2 kinase inhibition as potential anticancer agents

    Indian Journal of Biochemistry and Biophysics1970journal article

    0 cites

  170. Structural requirements of some derivatives based on natural alkaloid lycorine for their dengue inhibitory activity to accelerate dengue drug discovery efforts

    Indian Journal of Natural Products and Resources1970journal article

    0 cites