PkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures.
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ABSTRACT:
SUBMITTER: Pires DE
PROVIDER: S-EPMC4434528 | biostudies-literature | 2015 May
REPOSITORIES: biostudies-literature
Publications
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures.
Pires Douglas E V DE Blundell Tom L TL Ascher David B DB
Journal of medicinal chemistry 20150422 9
Drug development has a high attrition rate, with poor pharmacokinetic and safety properties a significant hurdle. Computational approaches may help minimize these risks. We have developed a novel approach (pkCSM) which uses graph-based signatures to develop predictive models of central ADMET properties for drug development. pkCSM performs as well or better than current methods. A freely accessible web server (http://structure.bioc.cam.ac.uk/pkcsm), which retains no information submitted to it, p ...[more]
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