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Prabha Garg

National Institute of Pharmaceutical Education and ResearchIN
ORCID0000-0002-6922-4809
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28

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Citations
2,201

via OpenAlex

Publications
113

About

Prabha Garg is a researcher at the National Institute of Pharmaceutical Education and Research. With over 113 publications spanning from 1970 to 2025, her work focuses on machine learning approaches for predicting protein characteristics, drug metabolism, and reaction outcomes. Her research explores various applications, including cancer treatment, neurotoxicity, and enzyme classification.

Research areas

  • Chemistry
  • Biology
  • Medicine
  • Computer science
  • Biochemistry

Publications (113)

Sorted by most cited.

  1. Classification of breast cancer resistant protein (BCRP) inhibitors and non-inhibitors using machine learning approaches

    Combinatorial Chemistry and High Throughput Screening1970journal article

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    22 cites

  2. HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction

    Molecular Informatics1970journal article

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    5 cites

  3. Prediction of Mycobacterium tuberculosis cell wall permeability using machine learning methods

    Molecular Diversity2024journal article

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    3 cites

  4. Machine Learning Enables Accurate Prediction of Quinone Formation during Drug Metabolism

    Chemical Research in Toxicology2023journal article

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    2 cites

  5. Classification of human pregnane x receptor (hPXR) activators and non- activators by machine learning techniques: A multifaceted approach

    Combinatorial Chemistry and High Throughput Screening1970journal article

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    2 cites

  6. Proteintox: A multifaceted machine learning strategy for identifying cardiotoxic, neurotoxic, and enterotoxic proteins

    2025

    View DOI
    1 cites

  7. Enzyme classification integrating LSTM and Prot-BERT sequence encoding

    Applied Soft Computing2025journal article

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    0 cites

  8. Rational Discovery of BACE1‐Selective Inhibitors as Potential Therapeutics for Alzheimer's Disease

    Drug Development Research2025journal article

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    0 cites

  9. Developing a predictive QSAR model for FGFR-1 inhibitors: integrating computational and experimental validation

    2025

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    0 cites

  10. Enhanced Chemical Reaction Mining through Combined Model Adaptation and Prompt Engineering

    Journal of Chemical Information and Modeling2025journal article

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    0 cites

  11. Integrative bioinformatics, statistical, and survival analysis reveals potential molecular biomarkers of ovarian cancer

    Egyptian Journal of Medical Human Genetics2025journal article

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    0 cites

  12. Risk of genitourinary tract infections with SGLT-2 inhibitors in type 2 diabetes mellitus: A meta-analysis of randomised controlled trials and disproportionality analysis using FAERS

    Endocrine2025journal article

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    0 cites

  13. Computational discovery of ATP-competitive GSK3β inhibitors using database-driven virtual screening and deep learning

    Molecular Diversity2025journal article

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    0 cites

  14. Can LLMs revolutionize text mining in chemistry? A comparative study with domain-specific tools

    Computer Standards & Interfaces2025journal article

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    0 cites

  15. MedKG: enabling drug discovery through a unified biomedical knowledge graph

    Molecular Diversity2025journal article

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    0 cites

  16. Computational theranostics strategy for pancreatic ductal adenocarcinoma

    Molecular Diversity2025journal article

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    0 cites

  17. Computer-aided drug design approaches for the identification of potent inhibitors targeting elongation factor G of Mycobacterium tuberculosis

    Journal of Molecular Graphics and Modelling2025journal article

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    0 cites

  18. Leishmania donovani homoserine dehydrogenase: Biochemical and structural characterization of a novel parasite specific enzyme of aspartate pathway

    Gene2025journal article

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    0 cites

  19. Drugs repurposed against morphine and heroin dependence: molecular docking, DFT, MM-GBSA-based MD simulation studies

    In Silico Pharmacology2025journal article

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    0 cites

  20. Redefining precision medicine in hepatocellular carcinoma through omics, translational, and AI-based innovations

    The Journal of Precision Medicine: Health and Disease2025journal article

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    0 cites

  21. Integration of phytochemical profiling and computational approaches to evaluate the neuroprotective potential of Nardostachys jatamansi in Alzheimer's disease

    Biotechnology Reports2025journal article

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    0 cites

  22. Discovery of novel hybrid tryptamine-rivastigmine molecules as potent AChE and BChE inhibitors exhibiting multifunctional properties for the management of Alzheimer's disease

    European Journal of Medicinal Chemistry2025journal article

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    0 cites

  23. Diagnosing Respiratory Variability: Convolutional Neural Networks for Chest X-ray Classification Across Diverse Pulmonary Conditions

    Journal of Imaging Informatics in Medicine2024journal article

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    0 cites

  24. DeepADRA2A: predicting adrenergic α2a inhibitors using deep learning

    Journal of Biomolecular Structure and Dynamics2024journal article

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    0 cites

  25. Discovery of novel substituted (Z)-N′-hydroxy-3-(3-phenylureido)benzimidamide derivatives as multifunctional molecules targeting pathological hallmarks of Alzheimer's disease

    European Journal of Medicinal Chemistry2024journal article

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    0 cites

  26. Stoichiometry of ligand binding and role of C‐terminal lysines in <i>Mycobacterium tuberculosis</i> and human <scp>GAPDH</scp> multifunctionality

    The FEBS Journal2024journal article

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    0 cites

  27. Predictive Modeling and Drug Repurposing for Type-II Diabetes

    ACS Medicinal Chemistry Letters2024journal article

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    0 cites

  28. Cancer pharmacoinformatics: Databases and analytical tools

    Functional &amp; Integrative Genomics2024journal article

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    0 cites

  29. AndroPred: an artificial intelligence-based model for predicting androgen receptor inhibitors

    Journal of Biomolecular Structure and Dynamics2024journal article

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    0 cites

  30. FGFR1Pred: an artificial intelligence-based model for predicting fibroblast growth factor receptor 1 inhibitor

    Molecular Diversity2024journal article

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    0 cites

  31. TNFipred: a classification model to predict TNF-α inhibitors

    Molecular Diversity2024journal article

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    0 cites

  32. Rhodanine composite fluorescence probes to detect pathological hallmarks in Alzheimer's disease models

    Sensors and Actuators B: Chemical2024journal article

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    0 cites

  33. Structural–functional analysis of drug target aspartate semialdehyde dehydrogenase

    Drug Discovery Today2024journal article

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    0 cites

  34. Unlocking translational machinery for antitubercular drug development

    Trends in Biochemical Sciences2024journal article

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    0 cites

  35. CRAFT: a web-integrated cavity prediction tool based on flow transfer algorithm

    Journal of Cheminformatics2024journal article

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    0 cites

  36. Rationally Designed Naringenin-Conjugated Polyester Nanoparticles Enable Folate Receptor-Mediated Peroral Delivery of Insulin

    ACS Applied Materials &amp; Interfaces2023journal article

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    0 cites

  37. Carbamate as a potential anti‐Alzheimer's pharmacophore: A review

    Drug Development Research2023journal article

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    0 cites

  38. Deep learning-based prediction model for diagnosing gastrointestinal diseases using endoscopy images

    International Journal of Medical Informatics2023journal article

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    0 cites

  39. Target validation and structure-based virtual screening to Discover potential lead molecules against the oncogenic NSD1 histone methyltransferase

    In Silico Pharmacology2023journal article

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    0 cites

  40. Artificial intelligence in intestinal polyp and colorectal cancer prediction

    Cancer Letters2023journal article

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    0 cites

  41. Characterization of the enzymatic and multifunctional properties of Acinetobacter baumannii erythrose-4-phosphate dehydrogenase (E4PDH)

    Microbial Pathogenesis2023journal article

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    0 cites

  42. Pyrazole Based Furanone Hybrids as Novel Antimalarial: A Combined Experimental, Pharmacological and Computational Study.

    Central nervous system agents in medicinal chemistry2022journal article

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    0 cites

  43. Probing the Molecular Basis of Cofactor Affinity and Conformational Dynamics of <i>Mycobacterium tuberculosis</i> Elongation Factor Tu: An Integrated Approach Employing Steered Molecular Dynamics and Umbrella Sampling Simulations.

    The journal of physical chemistry. B2022journal article

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    0 cites

  44. Exploration of Neuroprotective Properties of a Naturally Inspired Multifunctional Molecule (F24) against Oxidative Stress and Amyloid β Induced Neurotoxicity in Alzheimer's Disease Models.

    ACS chemical neuroscience2021journal article

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    0 cites

  45. Machine learning-enabled predictive modeling to precisely identify the antimicrobial peptides.

    Medical & biological engineering & computing2021journal article

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    0 cites

  46. Further SAR studies on natural template based neuroprotective molecules for the treatment of Alzheimer's disease.

    Bioorganic & medicinal chemistry2021journal article

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    0 cites

  47. Machine learning-based modeling to predict inhibitors of acetylcholinesterase.

    Molecular diversity2021journal article

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    0 cites

  48. Machine Learning Modeling for Ultrasonication-Mediated Fermentation of Penicillium brevicompactum to Enhance the Release of Mycophenolic Acid.

    Ultrasound in medicine & biology2020journal article

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    0 cites

  49. Drug repurposing for Alzheimer's disease: <i>in silico</i> and <i>in vitro</i> investigation of FDA-approved drugs as acetylcholinesterase inhibitors.

    Journal of biomolecular structure & dynamics2020journal article

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  50. Artificial intelligence and machine learning for protein toxicity prediction using proteomics data.

    Chemical biology & drug design2020journal article

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    0 cites

  51. Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease

    Journal of Chemical Information and Modeling2020journal article

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    0 cites

  52. Insights into controlling role of substitution mutation, E315G on thermostability of a lipase cloned from metagenome of hot spring soil.

    3 Biotech2013journal article

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    0 cites

  53. QSAR study of curcumine derivatives as HIV-1 integrase inhibitors.

    Current computer-aided drug design2013journal article

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    0 cites

  54. SubCellProt: predicting protein subcellular localization using machine learning approaches.

    In silico biology2009journal article

    0 cites

  55. Bioinformatics: Theory and Applications

    The Quintessence of Basic and Clinical Research and Scientific Publishing1970book chapter

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    0 cites

  56. Vitamin-Based Derivatives for the Management of Alzheimer’s Disease

    Natural Product-based Synthetic Drug Molecules in Alzheimer's Disease1970book chapter

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    0 cites

  57. Structural exploration of glutamine synthetase from Leishmania donovani: Insights from in silico and in vitro analysis

    International Journal of Biological Macromolecules1970journal article

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    0 cites

  58. Physicochemical n-Grams Tool: A tool for protein physicochemical descriptor generation via Chou’s 5-step rule

    Chemical Biology and Drug Design1970journal article

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    0 cites

  59. Stability behaviour of antiretroviral drugs and their combinations. 11: Characterization of interaction products of zidovudine and efavirenz, and evaluation of their anti HIV-1 activity, and physiochemical and ADMET properties

    Journal of Pharmaceutical and Biomedical Analysis1970journal article

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    0 cites

  60. Machine learning modelling for the ultrasonication-mediated disruption of recombinant E. coli for the efficient release of nitrilase

    Ultrasonics1970journal article

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    0 cites

  61. Next-Generation Noncompetitive Nanosystems Based on Gambogic Acid: In Silico Identification of Transferrin Receptor Binding Sites, Regulatory Shelf Stability, and Their Preliminary Safety in Healthy Rodents

    ACS Applied Bio Materials1970journal article

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    0 cites

  62. Synthesis, Biological Evaluation, and Molecular Docking Studies of Some N-thiazolyl Hydrazones and Indenopyrazolones

    Journal of Heterocyclic Chemistry1970journal article

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    0 cites

  63. ChemSuite: A package for chemoinformatics calculations and machine learning

    Chemical Biology and Drug Design1970journal article

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    0 cites

  64. Predicting inhibitors for multidrug resistance associated protein-2 transporter by machine learning approach

    Combinatorial Chemistry and High Throughput Screening1970journal article

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    0 cites

  65. Pyridoxal kinase: A vitamin B6 salvage pathway enzyme from Leishmania donovani

    International Journal of Biological Macromolecules1970journal article

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    0 cites

  66. In vitro and in vivo metabolic investigation of the Palbociclib by UHPLC-Q-TOF/MS/MS and in silico toxicity studies of its metabolites

    Journal of Pharmaceutical and Biomedical Analysis1970journal article

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    0 cites

  67. Characterization of forced degradation products of canagliflozine by liquid chromatography/quadrupole time-of-flight tandem mass spectrometry and in silico toxicity predictions

    Rapid Communications in Mass Spectrometry1970journal article

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    0 cites

  68. Machine learning modelling for the high-pressure homogenization-mediated disruption of recombinant E. coli

    Process Biochemistry1970journal article

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    0 cites

  69. Metabolite characterization of ambrisentan, in in vitro and in vivo matrices by UHPLC/QTOF/MS/MS: Detection of glutathione conjugate of epoxide metabolite evidenced by in vitro GSH trapping assay

    Journal of Pharmaceutical and Biomedical Analysis1970journal article

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  70. A systematic reconstruction and constraint-based analysis of: Leishmania donovani metabolic network: Identification of potential antileishmanial drug targets

    Molecular BioSystems1970journal article

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  71. Characterization of degradation products of regorafenib by LC-QTOF-MS and NMR spectroscopy: Investigation of rearrangement and odd-electron ion formation during collision-induced dissociations under ESI-MS/MS

    New Journal of Chemistry1970journal article

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    0 cites

  72. Comparative conformational variation and flexibility analysis of binding site D-loop and its importance in designing of potential tankyrases inhibitors

    International Journal of Computational Biology and Drug Design1970journal article

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    0 cites

  73. Identification and characterization of fluvastatin metabolites in rats by UHPLC/Q-TOF/MS/MS and in silico toxicological screening of the metabolites

    Journal of Mass Spectrometry1970journal article

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    0 cites

  74. Identification and characterization of vilazodone metabolites in rats and microsomes by ultrahigh-performance liquid chromatography/quadrupole time-of-flight tandem mass spectrometry

    Rapid Communications in Mass Spectrometry1970journal article

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    0 cites

  75. Mutational studies of novel screened molecules against wild and mutated HIV-1 integrase using molecular docking studies

    Journal of Pharmacy Research1970journal article

    0 cites

  76. Mycobacterium tuberculosis Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) functions as a receptor for human lactoferrin

    Frontiers in Cellular and Infection Microbiology1970journal article

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    0 cites

  77. Selective Fusion of Heterogeneous Classifiers for Predicting Substrates of Membrane Transporters

    Journal of Chemical Information and Modeling1970journal article

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    0 cites

  78. The role of multidrug resistance protein (MRP-1) as an active efflux transporter on blood–brain barrier (BBB) permeability

    Molecular Diversity1970journal article

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    0 cites

  79. Ultrasonic disruption of Pseudomonas putida for the release of arginine deiminase: Kinetics and predictive models

    Bioresource Technology1970journal article

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    0 cites

  80. An improved approach for predicting drug-target interaction: Proteochemometrics to molecular docking

    Molecular BioSystems1970journal article

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    0 cites

  81. Automated statistical experimental design approach for rapid separation of coenzyme Q10 and identification of its biotechnological process related impurities using UHPLC and UHPLC–APCI-MS

    Journal of Separation Science1970journal article

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    0 cites

  82. Biological evaluation of small molecule inhibitors of Mtb-ASADH enzyme

    Letters in Drug Design and Discovery1970journal article

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    0 cites

  83. Disruption of Pseudomonas putida by high pressure homogenization: A comparison of the predictive capacity of three process models for the efficient release of arginine deiminase

    AMB Express1970journal article

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    0 cites

  84. Liquid Chromatographic Method Development for Forced Degradation Products of Dabigatran Etexilate: Characterisation and In Silico Toxicity Evaluation

    Chromatographia1970journal article

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    0 cites

  85. Pharmacoinformatics analysis to identify inhibitors of Mtb-ASADH

    Journal of Biomolecular Structure and Dynamics1970journal article

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    0 cites

  86. A comparative study of integrase-binding domain of homologous HRP2 and LEDGF/p75 protein: From sequence to structural characterisation

    Molecular Simulation1970journal article

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    0 cites

  87. Characterization of forced degradation products of pazopanib hydrochloride by UHPLC-Q-TOF/MS and in silico toxicity prediction

    Journal of Mass Spectrometry1970journal article

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    0 cites

  88. Characterization of stress degradation products of blonanserin by UPLC-QTOF-tandem mass spectrometry

    RSC Advances1970journal article

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    0 cites

  89. Characterization of stress degradation products of mirabegron using UPLC-QTOF-MS/MS and in silico toxicity predictions of its degradation products

    RSC Advances1970journal article

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    0 cites

  90. Molecular mechanism of poly(vinyl alcohol) mediated prevention of aggregation and stabilization of insulin in nanoparticles

    Molecular Pharmaceutics1970journal article

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  91. Rapid structural characterization of in vivo and in vitro metabolites of tinoridine using UHPLC-QTOF-MS/MS and in silico toxicological screening of its metabolites

    Journal of Mass Spectrometry1970journal article

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    0 cites

  92. Role of breast cancer resistance protein (BCRP) as active efflux transporter on blood-brain barrier (BBB) permeability

    Molecular Diversity1970journal article

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    0 cites

  93. Shape-based virtual screening, docking, and molecular dynamics simulations to identify Mtb -ASADH inhibitors

    Journal of Biomolecular Structure and Dynamics1970journal article

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    0 cites

  94. Computational approaches for enzyme functional class prediction: A review

    Current Proteomics1970journal article

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  95. Development of [<sup>18</sup>F]-labeled pyrazolo[4,3-e ]-1,2,4-triazolo[1, 5-c ]pyrimidine (SCH442416) analogs for the imaging of cerebral adenosine A <inf>2A</inf> receptors with positron emission tomography

    Journal of Medicinal Chemistry1970journal article

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    0 cites

  96. High-throughput virtual screening of phloroglucinol derivatives against HIV-reverse transcriptase

    Molecular Diversity1970journal article

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    0 cites

  97. In silico screening for identification of novel HIV-1 integrase inhibitors using QSAR and docking methodologies

    Medicinal Chemistry Research1970journal article

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  98. Molecular modeling and active site binding mode characterization of aspartate β-semialdehyde dehydrogenase family

    Molecular Informatics1970journal article

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  99. Prediction of high level of multiple drug resistance mutations in HIV-1 subtype C reverse transcriptase gene among first line antiretroviral- Experienced virological failure patients from North India using genotypic and docking analysis

    Journal of AIDS and Clinical Research1970journal article

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  100. QSAR study of curcumine derivatives as HIV-1 integrase inhibitors

    Current Computer-Aided Drug Design1970journal article

    0 cites

  101. Identification of Novel HIV-1 Integrase Inhibitors Using Shape-Based Screening, QSAR, and Docking Approach

    Chemical Biology and Drug Design1970journal article

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    0 cites

  102. Comparative docking and CoMFA analysis of curcumine derivatives as HIV-1 integrase inhibitors

    Molecular Diversity1970journal article

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  103. Design and synthesis of caffeoyl-anilides as portmanteau inhibitors of HIV-1 integrase and CCR5

    Bioorganic and Medicinal Chemistry1970journal article

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  104. MSubCellProt: Predicting protein multiple subcellular localization using machine learning

    3rd International Conference on Bioinformatics and Computational Biology 2011, BICoB 20111970conference paper

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  105. Prediction of drug-resistance in HIV-1 subtype C based on protease sequences from ART naive and first-line treatment failures in North India using genotypic and docking analysis

    Antiviral Research1970journal article

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    0 cites

  106. Active site binding modes of dimeric phloroglucinols for HIV-1 reverse transcriptase, protease and integrase

    Bioorganic and Medicinal Chemistry Letters1970journal article

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    0 cites

  107. Synthesis and Antileishmanial activity of Piperoyl-Amino Acid Conjugates

    European Journal of Medicinal Chemistry1970journal article

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    0 cites

  108. Docking-based 3D-QSAR study of HIV-1 integrase inhibitors

    European Journal of Medicinal Chemistry1970journal article

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  109. LeishBase: Leishmania major structural database

    International Journal of Integrative Biology1970journal article

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  110. SubCellProt: Predicting protein subcellular localization using machine learning approaches

    In Silico Biology1970journal article

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  111. 3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists

    Journal of Molecular Modeling1970journal article

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  112. QSAR modeling of CCR5 receptor antagonists using artificial neural network

    Proceedings of the IASTED International Conference on Artificial Intelligence and Applications, AIA 20071970conference paper

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  113. In silico prediction of blood brain barrier permeability: An artificial neural network model

    Journal of Chemical Information and Modeling1970journal article

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