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Title
Recent advances in dynamic docking for drug discovery
Authors
Keywords
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Journal
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume 7, Issue 6, Pages e1320
Publisher
Wiley
Online
2017-06-13
DOI
10.1002/wcms.1320
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- (2016) Ulf Ryde et al. CHEMICAL REVIEWS
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- (2015) Giulia Palermo et al. CHEMICAL COMMUNICATIONS
- The Molecular Basis for Dual Fatty Acid Amide Hydrolase (FAAH)/Cyclooxygenase (COX) Inhibition
- (2015) Giulia Palermo et al. ChemMedChem
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- (2015) Giulia Palermo et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
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- (2015) Jie Liu et al. Journal of Chemical Information and Modeling
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- (2015) Robert A. Copeland NATURE REVIEWS DRUG DISCOVERY
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- (2014) Andrea Cavalli et al. ACCOUNTS OF CHEMICAL RESEARCH
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- (2014) John D Chodera et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
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- (2014) Lars Boukharta et al. PLoS Computational Biology
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- (2013) Albert C. Pan et al. DRUG DISCOVERY TODAY
- Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase
- (2013) Giulia Palermo et al. Journal of Chemical Theory and Computation
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- (2011) Jacob D Durrant et al. BMC BIOLOGY
- Molecular Recognition in the Case of Flexible Targets
- (2011) Anthony Ivetac et al. CURRENT PHARMACEUTICAL DESIGN
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- (2011) Giovanni Bottegoni Frontiers in Bioscience-Landmark
- A water-swap reaction coordinate for the calculation of absolute protein–ligand binding free energies
- (2011) Christopher J. Woods et al. JOURNAL OF CHEMICAL PHYSICS
- Insights into Ligand–Protein Binding from Local Mechanical Response
- (2011) Jagdish Suresh Patel et al. Journal of Chemical Theory and Computation
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- (2011) Yibing Shan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2011) Giovanni Bottegoni et al. PLoS One
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- (2011) Ron O. Dror et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2011) I. Buch et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2010) Hao Lu et al. CURRENT OPINION IN CHEMICAL BIOLOGY
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- (2010) Francesco Colizzi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2010) Vijay S. Pande et al. METHODS
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- (2010) William L. Jorgensen NATURE
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