Biography
I am currently a Project Scientist at the Supercomputing Facility for Bioinformatics & Computational Biology (SCFBio) and a PhD Scholar at the School of Interdisciplinary Research (SIRe), IIT Delhi. My research lies at the intersection of High-Performance Computing (HPC) and modern drug discovery pipelines.
With a specialized background in Bioinformatics, I focus on developing algorithms for protein-ligand docking, conducting molecular dynamics simulations, and applying machine learning techniques to predict binding affinities. I am currently actively contributing to the development of the 'Sanjeevini' drug discovery suite.
Research Interests
Education
PhD (Ongoing)Indian Institute of Technology Delhi, New Delhi, India
M.Sc.University of Allahabad, Prayagraj, UP, India
B.ScUniversity of Allahabad, Prayagraj, UP, India
Selected Publications
Sanjeevini 3.0: An enhanced comprehensive automated web server for Computer-Aided Drug Design.
Medinformatics, Bon View Publishing (Manuscript Submitted)
SEARCH-ML: A Stacked Ensemble QSAR Framework for Efficient Protein-Ligand Binding Affinity Prediction
Journal of Computational Chemistry (Manuscript Submitted)
StackTox: A data driven small molecule toxicity predictor
Molecular Informatics (Manuscript Submitted)
Machine learning augmented rapid screening and scoring for an effective search for lead molecules in computer aided drug discovery
RSC Book Chapter (Accepted)
BIMP: Unveiling the Phytochemical Richness of Indian Medicinal Plants as Potential Therapeutic Agents
Global Trends in Health, Technology and Management II)
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In-silico evaluation of Hedychium spicatum phytochemicals as potential COX-2 inhibitors
In Silico Pharmacology
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Prioritising Candidate Drugs via Virtual Screening, Molecular Docking, and MD Simulations
Springer Handbook of Chem- and Bioinformatics
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BgDB: a comprehensive genomic resource information system of bitter gourd for accelerated breeding programme
Database (Oxford)
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Exploring chemical space for “druglike” small molecules in the age of AI
Frontiers in Molecular Biosciences
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Mining of molecular insights of CYP2A6 and its variants complex with coumarin using MD simulation
Journal of Biomolecular Structure and Dynamics
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Repurposing of FDA approved drugs and their validation against potential drug targets for Salmonella enterica
Journal of Biomolecular Structure and Dynamics
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Molecular Simulation–Driven Drug Repurposing for the Identification of Inhibitors Against Non-Structural Proteins of SARS-CoV-2
Molecular Simulation–Driven Drug Repurposing for the Identification of Inhibitors Against Non-Structural Proteins of SARS-CoV-2
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Virtual screening, ADMET prediction and dynamics simulation of potential compounds targeting the main protease of SARS-CoV-2
Journal of Biomolecular Structure and Dynamics
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PvP01-DB: computational structural and functional characterization of soluble proteome of PvP01 strain of Plasmodium vivax
Database (Oxford)
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