Refined ADME Profiles for ATC Drug Classes.

ABSTRACT: Background: Modern generative chemistry initiatives aim to produce potent and selective novel synthetically feasible molecules with suitable pharmacokinetic properties. General ranges of physicochemical properties relevant for the absorption, distribution, metabolism, and excretion (ADME) of drugs have been used for decades. However, the therapeutic indication, dosing route, and pharmacodynamic response of the individual drug discovery program may ultimately define a distinct desired property profile. Methods: A methodological pipeline to build and validate machine learning (ML) models on physicochemical and ADME properties of small molecules is introduced. Results: The analysis of publicly available data on several ADME properties presented in this work reveals signif

SUBMITTER: Menestrina L 

PROVIDER: S-EPMC11944659 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature