Journal article
pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
DEV Pires, TL Blundell, DB Ascher
Journal of Medicinal Chemistry | AMER CHEMICAL SOC | Published : 2015
Open access
Abstract
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, provides an integrated platform to rapidly evaluate pharmacokinetic and toxicity properties.
Grants
Awarded by Wellcome Trust
Funding Acknowledgements
Newton Fund RCUK-CONFAP grant awarded by The Medical Research Council (MRC) and Fundacao de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG) [to D.E.V.P., T.L.B,. and D.B.A.]; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), and Centro de Pesquisas Rene Rachou (CPqRR/FIOCRUZ Minas), Brazil [to D.E.V.P.]; NHMRC CJ Martin Fellowship [APP1072476 to D.B.A.]; University of Cambridge and The Wellcome Trust for facilities and support [to T.L.B.]. Funding for open access charge: The Wellcome Trust.