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Peer-Reviewed Publication
ACS Omega2025;10(38):44190-44200.September 30, 2025Journal Article

New Machine Learning Models for Predicting the Organic Cation Transporters OCT1, OCT2, and OCT3 Uptake.

Giovanni Bocci1, Neann Mathai2, Benjamin Suutari2, Jonathan Harrison1, Stefanie Speichert1, Major Gooyit1, Douglas E V Pires2, John P Overington3
1Recursion, The HKX Building, 3 Pancras Square, London N1C 4AG, U.K.
2Exscientia, Oxford OX4 4GE, U.K.
3Drug Hunter Inc., 111 SW Ave #3150, Portland, Oregon 97204, United States.
PubMed PMC DOI PDF

Abstract

Organic cation transporters (OCTs) are a small family of transmembrane proteins that regulate the pharmacokinetics (PK) of natural metabolites and xenobiotics by facilitating drug uptake and elimination. Measuring the modulation (either inhibition or substrate) of OCTs by small molecules requires expensive experiments. More cost-effective in silico models that accurately predict OCT-mediated uptak…

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