title: pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures.
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.
authors: †Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Sanger Building, Cambridge, Cambridgshire CB2 1GA, U.K.|‡Centro de Pesquisas René Rachou, Fundação Oswaldo Cruz, Belo Horizonte 30190-002, Brazil.
authors: Douglas E V
authors: DE
authors: Pires
authors: †Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Sanger Building, Cambridge, Cambridgshire CB2 1GA, U.K.
authors: Tom L
authors: TL
authors: Blundell
authors: †Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, Sanger Building, Cambridge, Cambridgshire CB2 1GA, U.K.
authors: David B
authors: DB
authors: Ascher
mesh_terms: D000818:Animals; D018938:Caco-2 Cells; D003196:Computer Graphics; D003530:Cyprinidae; D062313:Databases, Pharmaceutical; D015195:Drug Design; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D008962:Models, Theoretical; D010599:Pharmacokinetics; D051381:Rats; D054852:Small Molecule Libraries / Q000737:chemistry / Q000493:pharmacokinetics / Q000633:toxicity; D012984:Software; D013769:Tetrahymena pyriformis / Q000187:drug effects; D018675:Toxicity Tests; D014584:User-Computer Interface
chemical_list: D054852:Small Molecule Libraries