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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

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A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers

Roman J Dorfman1, Karl M Smith, Brian B Masek

  • 1Tripos Informatics Research Center, 1699 S. Hanley Road, St. Louis, MO, 63144, USA.

Journal of Computer-Aided Molecular Design
|December 7, 2007
PubMed

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