Author | Pires, Douglas Eduardo Valente | |
Author | Blundell, Tom Leon | |
Author | Ascher, David Benjamin | |
Access date | 2016-02-11T11:52:07Z | |
Available date | 2016-02-11T11:52:07Z | |
Document date | 2015 | |
Citation | PIRES, Douglas Eduardo Valente; BLUNDELL, Tom Leon; ASCHER, David B. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem., vol. 58, n. 9, p. 4066-4072, 2015 | pt_BR |
ISSN | 0022-2623 | |
URI | https://www.arca.fiocruz.br/handle/icict/12710 | |
Language | eng | pt_BR |
Publisher | American Chemical Society | pt_BR |
Rights | open access | pt_BR |
Title | pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures | pt_BR |
Type | Article | pt_BR |
DOI | 10.1021/acs.jmedchem.5b00104. | |
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. | pt_BR |
Affilliation | University of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K/Fundação Oswaldo Cruz. Centro de Pesquisas René Rachou. Belo Horizonte, MG, Brazil. | pt_BR |
Affilliation | University of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K. | pt_BR |
Affilliation | University of Cambridge. Department of Biochemistry. Cambridge, Cambridgshire, U.K. | pt_BR |
Subject | Databases/Pharmaceutical | pt_BR |
Subject | Drug-Related Side Effects and Adverse Reactions | pt_BR |
Subject | Models/Theoretical | pt_BR |
Subject | Small Molecule Libraries/chemistry | pt_BR |
Subject | Small Molecule Libraries/pharmacokinetics | pt_BR |
Subject | Small Molecule Libraries/toxicity | pt_BR |
Subject | Tetrahymena pyriformis/drug effects | pt_BR |