Computer-aided drug design
Ligand- and structure-based discovery, virtual screening, molecular docking, dynamics, network pharmacology and drug repurposing.
Dr. Supratik KarScientist, Educator, Mentor.Contact Medicinal chemistry · computational science · cheminformatics · CADD
Dr. Supratik Kar, tenured Associate Professor and Principal Investigator of the Chemometrics and Molecular Modeling Laboratory in the Department of Chemistry and Physics at Kean University, New Jersey, USA, develops interpretable computational models, open tools and research experiences that connect molecular insight to drug safety, environmental risk and new therapeutics.
Internationally recognized QSAR expert and repeatedly listed among the world’s Top 2% Scientists, advancing transparent predictive chemistry across drug discovery, toxicology and environmental health.
PI · CMM01 · About
I lead the Chemometrics and Molecular Modeling Laboratory at Kean University, where computational chemistry is both a research engine and a training ground.
My work integrates medicinal chemistry, chemometrics, cheminformatics and machine learning across computer-aided drug design, chemical risk assessment and toxicity modeling. The aim is consistent: build models that are mechanistically useful, transparent about their limits and accessible to the people who need them.
Before joining Kean in 2022, I spent seven years as a Postdoctoral Research Associate at Jackson State University’s Interdisciplinary Center for Nanotoxicity and completed a European Union Marie-Curie research fellowship at the University of Gdańsk.
02 · Research
A connected program spanning therapeutic discovery, chemical safety, environmental health and model reliability.
Ligand- and structure-based discovery, virtual screening, molecular docking, dynamics, network pharmacology and drug repurposing.
Mechanistically interpretable QSAR, q-RASAR and read-across models for human toxicity, drug safety and chemical data-gap filling.
Prediction and prioritization of PFAS, pesticides, pharmaceuticals, mixtures and emerging contaminants across species.
Periodic-table descriptors, nano-QTTR and inter-cell-line modeling to explain cellular uptake and metal-oxide nanotoxicity.
QSPR- and quantum-informed design of dye sensitizers, fullerene acceptors and high-efficiency solar-cell materials.
Metrics and decision tools that communicate applicability, rank-order performance and prediction reliability.
03 · Publications
Books, chapters and 125 peer-reviewed articles connecting foundational QSAR methods to current AI-enabled discovery.
Published across Chemical Reviews, Scientific Reports, Green Chemistry, Journal of Hazardous Materials, Chemosphere, ACS Omega and other international journals.
Bookshelf
Two widely used QSAR textbooks and three edited volumes spanning solar cells, drug discovery, and chem- and bioinformatics.
Selected recent publications
04 · Open tools & methods
Research outputs designed to show where a prediction comes from and when it should be trusted.
Open-access computational screening of mammalian toxicity for rapid, responsible chemical-safety assessment.
Launch MammalToxExplainable AI classification of small-molecule nephrotoxicity with applicability-domain and SHAP interpretation.
Launch KidneyToxQSAR and machine-learning predictions of soil organic-carbon sorption.
Launch KOC-WebPredictorScreening and visualization of drug-induced liver-injury risk.
Launch pDILIClassifies QSAR predictions while reporting applicability-domain context.
Read the paperMetrics for numerical agreement and rank-order quality.
View overviewInterpretation-aware combination of QSAR/QSPR/QSTR models.
Read the paper05 · Funding
External and institutional awards supporting PFAS toxicology, chemical ecology, student research and computational discovery.
Collaborative Research: RUI · Grant 2026-67039-45932 · with Dr. Maria Shumskaya
Collaborative Research: RUI · Award 2447179 · with Dr. Maria Shumskaya
$166,224 Kean subaward · collaboration with Purdue University
Two consecutive awards supporting mentored undergraduate research
Seed support for research development and laboratory activities.
Research support provided jointly through the Dean’s and Provost’s offices.
06 · CMM Laboratory
Students participate in real computational research, communicate their work and build pathways into graduate study, health professions and scientific careers.
01 · Cell & Molecular Biology · CURFComputational prediction of drug behavior, toxicity and biological interactions.
02 · Cell & Molecular BiologyIn silico modeling of cardiotoxicity.
03 · BiologyAnti-aging drug discovery through CADD and in silico PFAS toxicity modeling.
Undergraduate computational research in the CMM Laboratory.










07 · Recognition & service
Recognition for research, student mentorship and scientific service—alongside sustained editorial, peer-review and professional commitments.
Recognition of sustained undergraduate research, student authorship and career outcomes.
Science-wide standardized citation indicators, September 2025 data update, Mendeley Data V8.
Evidence and recordOffice of Research and Sponsored Programs, Kean University · May 9, 2025.
Presented by Springer Nature · May 2025.
Presented by Springer Nature · May 2025.
Faculty induction into the nation’s oldest and most selective all-discipline honor society.
Six teaching-contact-hour research release from Kean University.
Kean University award for Scholarship, Research, and Creative Work.
Science-wide citation indicators, September 2024 update, Mendeley Data V7.
Evidence and recordScience-wide citation indicators, September 2024 update, Mendeley Data V7.
Evidence and recordTop 0.88% lifetime and top 0.15% over the last five years across all fields, excluding self-citations.
Evidence and recordSix teaching-contact-hour research release from Kean University.
Science-wide citation indicators, Mendeley Data V6.
Evidence and recordSix teaching-contact-hour research release from Kean University.
Six teaching-contact-hour research release from Kean University.
Shortlisted for research advancing alternatives to animal testing.
Evidence and recordScience-wide citation indicators, Mendeley Data V3.
Evidence and recordGlobal Peer Review Awards, powered by Publons.
Global Peer Review Awards, multidisciplinary category, powered by Publons.
Professional affiliations
Participation in the world's largest scientific society for chemistry and related disciplines.
Member of the nation's oldest and most selective all-discipline collegiate honor society.
Longstanding scientific publishing and outreach service.
08 · News & media
Selected institutional and regional coverage of research, recognition, funding and scientific mentorship, arranged by year.
09 · Gallery
The complete photographic archive from the previous website, organized across Kean, the CMM Laboratory, Jackson State University, Gdańsk and Jadavpur University.



































































10 · Contact
For research collaborations, student mentorship, editorial work and invited talks, contact Dr. Kar at Kean University.