Medicinal chemistry · computational science · cheminformatics · CADD

Making chemistry more predictive—and discovery more responsible.

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.

Portrait of Dr. Supratik KarPI · CMM
Principal Investigator, CMM Laboratory & Associate Professor, Chemistry and Physics, Kean UniversityNew Jersey, USA
125Peer-reviewed
articles
2International
textbooks
3Edited
books
30Published book
chapters
6Edited thematic
issues
10,740Google Scholar
citations
51Google Scholar
h-index
$1.435MFunding
secured
MEDICINAL CHEMISTRY CHEMOINFORMATICS CADD QSAR PREDICTIVE TOXICOLOGY MACHINE LEARNING MOLECULAR MODELING

01 · About

Scientist, Educator, Mentor.

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.

Ph.D.PharmacyJadavpur University
M.Pharm.Medicinal ChemistryJadavpur University · Valedictorian
B.Pharm.PharmacyJadavpur University · Valedictorian

02 · Research

From molecules to decisions.

A connected program spanning therapeutic discovery, chemical safety, environmental health and model reliability.

01MoleculesStructures · targets · materials
02ModelsQSAR · AI · simulation
03EvidenceValidation · mechanism · uncertainty
04DecisionsSafer chemicals · better leads
01

Computer-aided drug design

Targets & ligandsDocking + simulationPrioritized leads

Ligand- and structure-based discovery, virtual screening, molecular docking, dynamics, network pharmacology and drug repurposing.

CADDCheminformaticsDockingMolecular dynamics
02

Predictive toxicology

Chemical structureInterpretable modelsSafety evidence

Mechanistically interpretable QSAR, q-RASAR and read-across models for human toxicity, drug safety and chemical data-gap filling.

QSARq-RASARRisk assessment
03

Environmental chemoinformatics

Contaminant spaceCheminformaticsEcological priority

Prediction and prioritization of PFAS, pesticides, pharmaceuticals, mixtures and emerging contaminants across species.

PFASEcotoxicityMixtures
04

Nanomaterial safety

Nano descriptorsMechanistic QSTRSafer materials

Periodic-table descriptors, nano-QTTR and inter-cell-line modeling to explain cellular uptake and metal-oxide nanotoxicity.

Nano-QSARDescriptorsUptake
05

Materials & clean energy

Candidate structuresQSPR + quantumEnergy performance

QSPR- and quantum-informed design of dye sensitizers, fullerene acceptors and high-efficiency solar-cell materials.

QSPRSolar cellsMaterials informatics
06

Trustworthy model validation

New predictionDomain + reliabilityTrust decision

Metrics and decision tools that communicate applicability, rank-order performance and prediction reliability.

r²m metricsApplicability domainReliability

03 · Publications

A record built across fields.

Books, chapters and 125 peer-reviewed articles connecting foundational QSAR methods to current AI-enabled discovery.

125Peer-reviewed articles
2Textbooks
3Edited books
30Published chapters
6Thematic issues

Published across Chemical Reviews, Scientific Reports, Green Chemistry, Journal of Hazardous Materials, Chemosphere, ACS Omega and other international journals.

01 · Expert Opinion on Drug Metabolism & ToxicologyInavolisib: a second-generation PI3Kα inhibitor in HR+/HER2-negative breast cancer22 · 483–49402 · Scientific ReportsKidneyTox_v1.0 enables explainable artificial intelligence prediction of nephrotoxicity in small molecules16 · 509903 · ACS OmegaKOC-WebPredictor: An open-access tool for prediction and insights into soil sorption11 · 19083–1909304 · Aquatic ToxicologyBiomarker-guided q-RASAR modeling of antibiotics–microplastics mixtures10781905 · In Silico Research in BiomedicineTargeting Nipah virus matrix protein through QSAR, docking, MD and metadynamics2 · 10035206 · WIREs Computational Molecular ScienceFrom feature-based chemical similarity to chemical language models15 · e7005707 · Journal of Hazardous MaterialsIntegrative QSAR and q-RASAR modeling for Danio rerio toxicity497 · 13971008 · Science of the Total EnvironmentChemical space, scaffold diversity and machine-learning studies of pesticide toxicity1001 · 18048909 · ACS OmegapDILI_v1: A web-based machine-learning tool for drug-induced liver injury10 · 13502–1351410 · Ecotoxicology and Environmental SafetyDecoding cyanide toxicity: Integrating QSTR with species sensitivity distributions and q-RASAR modeling291 · 11782411 · Computational Biology and ChemistryLigand-based cheminformatics and free-energy-inspired simulations for prioritizing GRK6 inhibitors115 · 10834712 · Journal of Hazardous MaterialsIn silico modeling of aquatic toxicity of organic chemicals to three trout species13606013 · Scientific ReportsProtracted molecular dynamics to identify dual-target inhibitors of Nipah virus14 · 369614 · Science of the Total EnvironmentFirst report on chemometric modeling of tilapia fish aquatic toxicity910 · 16799115 · Molecular DiversityExploring monkeypox: From genomic insights to prospective targeted therapiesReview16 · MoleculesComputational modeling of human serum albumin binding of PFAS28 · 537517 · Computers in Biology and MedicineQuinolone derivatives targeting Nipah virus glycoprotein attachment163 · 10724018 · Structural ChemistryAre we ready to fight the Nipah virus pandemic?Review19 · Nanotoxicologyq-RASAR predictions of multicomponent nanoparticle cytotoxicityResearch article20 · Aquatic ToxicologyEcotoxicity of COVID-19 pharmaceuticals: An in silico risk assessment256 · 10641621 · NanotoxicologyMixture cytotoxicity of metal oxide nanoparticles to Escherichia coliResearch article22 · ChemosphereAndrogen receptor binding affinity using 2D-QSAR and read-across309 · 13657923 · Chemical ReviewsGreen chemistry in the synthesis of pharmaceuticals122 · 3637–371024 · SAR and QSAR in Environmental ResearchPotential antivirals against 3CLpro for treatment of SARS-CoV-233 · 357–38625 · ChemosphereMechanistic evaluation of metal oxide nanoparticle cytotoxicity264 · 128428

04 · Open tools & methods

Prediction you can interrogate.

Research outputs designed to show where a prediction comes from and when it should be trusted.

Live tool01

MammalTox

Open-access computational screening of mammalian toxicity for rapid, responsible chemical-safety assessment.

Launch MammalTox
Live tool02

KidneyTox_v1.0

Explainable AI classification of small-molecule nephrotoxicity with applicability-domain and SHAP interpretation.

Launch KidneyTox
Live tool04

pDILI_v1

Screening and visualization of drug-induced liver-injury risk.

Launch pDILI
Validation method05

Prediction Reliability Indicator

Classifies QSAR predictions while reporting applicability-domain context.

Read the paper
Validation metrics06

r²m and r²m(rank)

Metrics for numerical agreement and rank-order quality.

View overview
Modeling method07

Intelligent consensus

Interpretation-aware combination of QSAR/QSPR/QSTR models.

Read the paper

05 · Funding

Collaborative science, sustained support.

External and institutional awards supporting PFAS toxicology, chemical ecology, student research and computational discovery.

USDA NIFA

Identifying mechanisms of insect repellence in polypore fungi

Collaborative Research: RUI · Grant 2026-67039-45932 · with Dr. Maria Shumskaya

$200,000
National Science Foundation

Identifying mechanisms of insect repellence in polypore fungi

Collaborative Research: RUI · Award 2447179 · with Dr. Maria Shumskaya

$455,029
U.S. Environmental Protection Agency

Protein binding affinity as the driver for studying PFAS mixture toxicity

$166,224 Kean subaward · collaboration with Purdue University

$725,000 project
Kean University

Student Partnering Faculty awards

Two consecutive awards supporting mentored undergraduate research

$25,000
Kean University Dean’s Office

Institutional seed funding

Seed support for research development and laboratory activities.

~$20,000
Kean University Dean’s & Provost Offices

Institutional research fund

Research support provided jointly through the Dean’s and Provost’s offices.

$10,000

06 · CMM Laboratory

Mentorship with an output.

Students participate in real computational research, communicate their work and build pathways into graduate study, health professions and scientific careers.

Chemometrics and Molecular Modeling Laboratory logo

Research group

Chemometrics & Molecular Modeling Laboratory

Interpretable modeling, open science and mentored discovery at Kean University.

30Undergraduate researchers mentored at Kean
2Graduate researchers mentored at Kean
21Student-involved research articles
18×Kean students received first authorship

Current student researchers

Active CMM Laboratory group
Lihui Xin01 · Cell & Molecular Biology · CURF

Lihui Xin

Computational prediction of drug behavior, toxicity and biological interactions.

Shiuli Roy02 · Cell & Molecular Biology

Shiuli Roy

In silico modeling of cardiotoxicity.

Melanie Rios03 · Biology

Melanie Rios

Anti-aging drug discovery through CADD and in silico PFAS toxicity modeling.

SCL04 · CURF researcher

Sara Calvo Londono

Undergraduate computational research in the CMM Laboratory.

Alumni pathways & achievements

Research → next step
Lu Li

Lu Li

  • Incoming graduate student at Johns Hopkins University.
  • Co-authored 5 peer-reviewed publications, including 4 in top-tier journals.
  • Undergraduate Researcher Honorable Mention, Kean Research Days 2026.
  • Projects: fish aquatic toxicity modeling and CADD for Zika virus.
Jonelle Brown

Jonelle Brown

  • Recent CMM Laboratory alumna; post-graduation placement update pending.
  • Published a Bentham book chapter; two Q1 manuscripts developed.
  • Supported through NIH-URISE and Student Partnering Faculty awards.
  • Project: computer-aided drug discovery for Zika virus.
Salma Abdallah

Salma Abdallah

  • CMM Laboratory alumna in Biology and former CURF researcher.
  • Research on computational advances in Zika virus drug and vaccine design.
DAS

Diego Amariles Salazar

  • CMM Laboratory alumnus and former CURF researcher.
  • Participated in undergraduate computational research and molecular modeling.
JL

Juxei Lu

  • CMM Laboratory alumna and former undergraduate researcher.
  • Participated in computational chemistry and molecular modeling research.
Siyun Yang

Siyun Yang

  • Ph.D. student, Icahn School of Medicine at Mount Sinai.
  • Kean Research Student of the Year 2024; first prize poster at William Paterson University.
  • 3 Q1 papers, 1 Q2 paper and 2 book chapters; 5 conference presentations.
Andrea Gallagher

Andrea Gallagher

  • Medical student, Hackensack Meridian School of Medicine.
  • 3 Q1 papers and 4 national conference presentations.
  • Research on PFAS protein binding and fish aquatic toxicity.
Daniela Grajales

Daniela Grajales

  • Ph.D. student in Toxicology, Rutgers University.
  • Published 1 Q1 and 1 Q2 paper.
  • Research on PFAS mixture toxicity and computational therapeutics.
Mariela Nunez

Mariela Nunez

  • Medical laboratory science training with plans to pursue nursing.
  • Published 1 Q1 paper and 1 book chapter.
  • Research on ritlecitinib and JAK3 inhibition in alopecia areata.
Nermala Sewadat

Nermala Sewadat

  • Research & Innovation Technologist, MANE USA.
  • Published 1 Q1 paper; additional Q1 work developed.
  • Research on computational toxicity of chemicals in e-cigarettes.
KM

Kevin Mata

  • Perfumery Application Laboratory Technician, Agilex, USA.
  • Developed Q1 research on computational toxicity of e-cigarette chemicals.
KM

Kelly Molinare

  • Analytical Chemist, Robertson Microlit Laboratories.
  • Developed Q1 work on PFAS protein binding and bioconcentration.
Maria Baquero

Maria Baquero

  • CMM Laboratory alumna in Chemistry.
  • Developed Q1 work on PFAS protein binding and bioconcentration.
Brayan Martinez

Brayan Martinez

  • Graduate researcher in Computer Science, 2024–2025.
  • Full Graduate Research Assistant scholarship.
  • Developed Q1 work on placental transfer of environmental chemicals.

07 · Recognition & service

Scholarship that extends beyond publication.

Recognition for research, student mentorship and scientific service—alongside sustained editorial, peer-review and professional commitments.

Kean University Student Research Mentor Award

Recognition of sustained undergraduate research, student authorship and career outcomes.

Top 2% Scientists in the World — single-year 2024

Science-wide standardized citation indicators, September 2025 data update, Mendeley Data V8.

Evidence and record

Excellence in Research Award — Basic Science

Office of Research and Sponsored Programs, Kean University · May 9, 2025.

Author Service Award — Molecular Diversity

Presented by Springer Nature · May 2025.

Contribution Award — Molecular Diversity

Presented by Springer Nature · May 2025.

Inducted into Phi Kappa Phi

Faculty induction into the nation’s oldest and most selective all-discipline honor society.

Research release time

Six teaching-contact-hour research release from Kean University.

Presidential Excellence Award

Kean University award for Scholarship, Research, and Creative Work.

Top 2% Scientists — career-long 2023

Science-wide citation indicators, September 2024 update, Mendeley Data V7.

Evidence and record

Top 2% Scientists — single-year 2023

Science-wide citation indicators, September 2024 update, Mendeley Data V7.

Evidence and record

Top 0.5% worldwide distinction

Top 0.88% lifetime and top 0.15% over the last five years across all fields, excluding self-citations.

Evidence and record

Research release time

Six teaching-contact-hour research release from Kean University.

Top 2% Scientists — single-year 2022

Science-wide citation indicators, Mendeley Data V6.

Evidence and record

Research release time

Six teaching-contact-hour research release from Kean University.

Research release time

Six teaching-contact-hour research release from Kean University.

Lush Prize Young Researcher Award shortlist

Shortlisted for research advancing alternatives to animal testing.

Evidence and record

Top 2% Scientists — single-year 2020

Science-wide citation indicators, Mendeley Data V3.

Evidence and record

Top 1% reviewer — Pharmacology & Toxicology

Global Peer Review Awards, powered by Publons.

Top 1% reviewer — Cross-Field

Global Peer Review Awards, multidisciplinary category, powered by Publons.

Professional affiliations

Memberships & ambassador service

Professional membership

American Chemical Society

Participation in the world's largest scientific society for chemistry and related disciplines.

Faculty inductee · 2025

Phi Kappa Phi

Member of the nation's oldest and most selective all-discipline collegiate honor society.

Brand Ambassador · since 2016

Bentham Science

Longstanding scientific publishing and outreach service.

08 · News & media

Research in the news.

Selected institutional and regional coverage of research, recognition, funding and scientific mentorship, arranged by year.

10 · Contact

Let's connect around predictive science.

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

OfficesC-234 · Science Building
STEM 502D · STEM Building
DepartmentChemistry & PhysicsInstitutionKean University · Union, New Jersey, USA