pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

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.

• W
  Wellcome
• WT
  Wellcome Trust
• RC
  Research Councils UK
• UO
  University of Cambridge
• CN
  Conselho Nacional de Desenvolvimento Científico e Tecnológico
• FD
  Fundação de Amparo à Pesquisa do Estado de Minas Gerais
• FO
  Fundação Oswaldo Cruz
• CN
  Conselho Nacional das Fundações Estaduais de Amparo à Pesquisa
• MR
  Medical Research Council

  Award: MR/N501864/1
• NH
  National Health and Medical Research Council

  Award: APP1072476