Sean Ekins

University of North Carolina at Chapel Hill — United States

Computer Science · Physical Sciences

83h-index22.4kcitations711works2.12yr avg
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Research Topics

Computational Drug Discovery Methods(236), Pharmacogenetics and Drug Metabolism(108), Mosquito-borne diseases and control(64), Tuberculosis Research and Epidemiology(62), Drug Transport and Resistance Mechanisms(59)

Publications709 total

Inhibition of equilibrative nucleoside transporters 1 and 2 by proteolysis-targeting chimeras (PROTACs)
Journal of Pharmacology and Experimental Therapeutics·2025· 1 cited
Resilient pathways for drug discovery in challenging times
Trends in Pharmacological Sciences·2025· 1 cited
Machine learning modeling of zebrafish toxicity endpoints after exposure to PROTACs
Toxicological Sciences·2025· 1 cited
Tuberculosis Drug Discovery in the Age of Artificial Intelligence
Cold Spring Harbor Perspectives in Medicine·2025Open Access
New Insights into Batten Disease CLN1 from a Patient Facing Registry
2025Open Access
MegaEye: Applying multiple machine learning approaches to identify oral compounds with ocular bioactivity
Artificial Intelligence in the Life Sciences·2025Open Access
Applicability domain-expansion studies for machine learning models reveal new inhibitors of CYP2B6
Drug Metabolism and Disposition·2025Open Access
ToxPoint: The case for Equilibrative Nucleoside Transporters in current regulatory guidance
Toxicological Sciences·2025Open Access
Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery
UNC Libraries·2025Open Access
A dystopian nightmare for science and how to survive it
Artificial Intelligence in the Life Sciences·2025Open Access
Human CYP2C9 metabolism of organophosphorus pesticides and nerve agent surrogates
2025Open Access
DDI–CYP: Metabolism ensemble models for drug-drug interaction predictions
Drug Metabolism and Disposition·2025Open Access
Repurposing nicardipine leads to improved development in a young patient with Pitt–Hopkins syndrome
Frontiers in Pharmacology·2025· 2 citedOpen Access
Experimental and computational approaches for evaluating molecule interactions with equilibrative nucleoside transporters 1 and 2
Journal of Pharmacology and Experimental Therapeutics·2025· 1 citedOpen Access
Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery
UNC Libraries·2025Open Access
Machine Learning and Large Language Models for Modeling Complex Toxicity Pathways and Predicting Steroidogenesis
Environmental Science & Technology·2025· 7 citedOpen Access
Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika
UNC Libraries·2025Open Access
Applications of artificial intelligence in drug discovery for neurological diseases
Neurotherapeutics·2025· 2 citedOpen Access
Comparing the Pfizer Central Nervous System Multiparameter Optimization Calculator and a BBB Machine Learning Model
UNC Libraries·2025Open Access
Adverse Outcome Pathway and Machine Learning to Predict Drug Induced Seizure Liability
ACS Chemical Neuroscience·2025· 4 cited
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Frequent Co-authors

Steven Wrighton(8), James H. Wikel(7), Matthew D. Krasowski(6), Kimberley M. Zorn(5), Daniel P. Russo(5), Alex M. Clark(5), Antony Williams(5), Peter W. Swaan(5), Tatiana Nikolskaya(5), Valery Tkachenko(4), Joel S. Freundlich(4), Yuri Nikolsky(4), Andrej Bugrim(4), Alexander Tropsha(4), Thomas R. Lane(3), Alexandru Korotcov(3), Eugene Kirillov(3), Erin G. Schuetz(3), Kazuto Yasuda(3), Jordi Mestres(2)