Ensemble-based docking: From hit discovery to metabolism and toxicity predictions-Reference-Cited by-同舟云学术

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

Published:2016-10 Issue:20 Volume:24 Page:4928-4935
ISSN:0968-0896
Container-title:Bioorganic & Medicinal Chemistry
language:en
Short-container-title:Bioorganic & Medicinal Chemistry

Author:

Evangelista Wilfredo,Weir Rebecca L.,Ellingson Sally R.,Harris Jason B.,Kapoor Karan,Smith Jeremy C.,Baudry Jerome

Funder

University of Tennessee Governor Chair program

Department of Biochemistry and Cellular and Molecular Biology

National Institutes of Health

Department of Energy

Publisher

Elsevier BV

Subject

Organic Chemistry,Clinical Biochemistry,Drug Discovery,Pharmaceutical Science,Molecular Biology,Molecular Medicine,Biochemistry

Reference33 articles.

1. Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

2. Free Energy Calculations;Chipot,2007

3. Funnel metadynamics as accurate binding free-energy method

4. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

5. Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug Target.

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