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

Abstract：

: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 necessary to enable large ensemble docking campaigns on supercomputers. We show examples where ensemble-based docking has significantly increased the number and the diversity of validated drug candidates. Finally, we illustrate how ensemble-based docking can be extended beyond hit discovery and toward providing a structural basis for the prediction of metabolism and off-target binding relevant to pre-clinical and clinical trials.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Evangelista W,Weir RL,Ellingson SR,Harris JB,Kapoor K,Smith JC,Baudry J

doi

10.1016/j.bmc.2016.07.064

subject

Has Abstract

pub_date

2016-10-15 00:00:00

pages

4928-4935

issue

20

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(16)30587-9

journal_volume

24

pub_type

杂志文章

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