PKSmart: an open-source computational model to predict intravenous pharmacokinetics of small molecules

Abstract Drug exposure, a key determinant of drug safety and efficacy, is governed by pharmacokinetic (PK) parameters such as volume of distribution (VDss), clearance (CL), half-life (t½), fraction unbound in plasma (fu), and mean residence time (MRT). In this study, we developed machine learning mo...

Full description

Bibliographic Details

Published in:	Journal of Cheminformatics
Main Authors:	Srijit Seal, Maria-Anna Trapotsi, Manas Mahale, Vigneshwari Subramanian, Nigel Greene, Ola Spjuth, Andreas Bender
Format:	Article
Language:	English
Published:	BMC 2025-09-01
Subjects:	Machine learning Toxicity Bioactivity Applicability domain Pharmacokinetic parameters Clearance
Online Access:	https://doi.org/10.1186/s13321-025-01066-5