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This content will become publicly available on March 30, 2019

Title: Ensemble Docking in Drug Discovery

Ensemble docking corresponds to the generation of an “ensemble” of drug target conformations in computational structure-based drug discovery, often obtained by using molecular dynamics simulation, that is used in docking candidate ligands. This approach is now well established in the field of early-stage drug discovery. Lastly, this review gives a historical account of the development of ensemble docking and discusses some pertinent methodological advances in conformational sampling.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [1] ;  [4] ;  [5]
  1. Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
  2. Univ. of Alabama at Huntsville, Huntsville, AL (United States)
  3. Univ. of California, Berkeley, CA (United States)
  4. Univ. of Kansas, Lawrence, KS (United States). Dept. of Computational Biology and Molecular Biosciences
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). UT/ORNL Center for Molecular Biophysics
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Biophysical Journal
Additional Journal Information:
Journal Volume: 114; Journal Issue: 10; Journal ID: ISSN 0006-3495
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE; National Institutes of Health (NIH); American Heart Association
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES
OSTI Identifier:
1459286