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

[Image: see text] 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 cen...

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Autores principales: Pires, Douglas E. V., Blundell, Tom L., Ascher, David B.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4434528/
https://www.ncbi.nlm.nih.gov/pubmed/25860834
http://dx.doi.org/10.1021/acs.jmedchem.5b00104
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author Pires, Douglas E. V.
Blundell, Tom L.
Ascher, David B.
author_facet Pires, Douglas E. V.
Blundell, Tom L.
Ascher, David B.
author_sort Pires, Douglas E. V.
collection PubMed
description [Image: see text] 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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spelling pubmed-44345282015-05-23 pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures Pires, Douglas E. V. Blundell, Tom L. Ascher, David B. J Med Chem [Image: see text] 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. American Chemical Society 2015-04-10 2015-05-14 /pmc/articles/PMC4434528/ /pubmed/25860834 http://dx.doi.org/10.1021/acs.jmedchem.5b00104 Text en Copyright © 2015 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Pires, Douglas E. V.
Blundell, Tom L.
Ascher, David B.
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
title pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
title_full pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
title_fullStr pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
title_full_unstemmed pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
title_short pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
title_sort pkcsm: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4434528/
https://www.ncbi.nlm.nih.gov/pubmed/25860834
http://dx.doi.org/10.1021/acs.jmedchem.5b00104
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AT ascherdavidb pkcsmpredictingsmallmoleculepharmacokineticandtoxicitypropertiesusinggraphbasedsignatures

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