Ensemble-based docking: From hit discovery to metabolism and toxicity predictions

This paper describes and illustrates the use of ensemble-based docking, i.e., using a collection of protein structures in docking calculations for hit discovery, the exploration of biochemical pathways and toxicity prediction of drug candidates. We describe the computational engineering work necessa...

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Udgivet i:Bioorg Med Chem
Main Authors: Evangelista, Wilfredo, Weir, Rebecca L., Ellingson, Sally R., Harris, Jason B., Kapoor, Karan, Smith, Jeremy C., Baudry, Jerome
Format: Artigo
Sprog:Inglês
Udgivet: 2016
Fag:
Article
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5073379/
https://ncbi.nlm.nih.gov/pubmed/27543390
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bmc.2016.07.064
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