期刊
JOURNAL OF MEDICINAL CHEMISTRY
卷 58, 期 9, 页码 4066-4072出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jmedchem.5b00104
关键词
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资金
- Medical Research Council (MRC)
- Fundacao de Amparo a Pesquisa do Estado de Minas Gerais (FAPEMIG)
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
- Centro de Pesquisas Rene Rachou (CPqRR/FIOCRUZ Minas), Brazil
- NHMRC CJ Martin Fellowship [APP1072476]
- University of Cambridge
- Wellcome Trust
- Biotechnology and Biological Sciences Research Council [1103577] Funding Source: researchfish
- Medical Research Council [MR/M026302/1, MR/N501864/1] Funding Source: researchfish
- MRC [MR/M026302/1, MR/N501864/1] Funding Source: UKRI
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.
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