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Current Topics in Medicinal Chemistry, Volume 17 - Number 23

Review Article

A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations

, 17(23): 2577 - 2585

Robert Abel, Lingle Wang, David L. Mobley and Richard A. Friesner

DOI: 10.2174/1568026617666170414142131

Review Article

Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery

, 17(23): 2586 - 2598

Daniel Cappel, Woody Sherman and Thijs Beuming

DOI: 10.2174/1568026617666170414141452

Review Article

A Perspective on Water Site Prediction Methods for Structure Based Drug Design

, 17(23): 2599 - 2616

Alan P. Graves, Ian D. Wall, Colin M. Edge, James M. Woolven, Guanglei Cui, Armelle Le Gall, Xuan Hong, Kaushik Raha and Eric S. Manas

DOI: 10.2174/1568026617666170427095035

Review Article

Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale

, 17(23): 2617 - 2625

Gerard Martínez-Rosell, Toni Giorgino, Matt J. Harvey and Gianni de Fabritiis

DOI: 10.2174/1568026617666170414142549

Review Article

Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review

, 17(23): 2626 - 2641

Alex Dickson, Pratyush Tiwary and Harish Vashisth

DOI: 10.2174/1568026617666170414142908

Review Article

Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology

, 17(23): 2642 - 2662

Robert A. Pearlstein, Daniel J.J. McKay, Viktor Hornak, Callum Dickson, Andrei Golosov, Tyler Harrison, Camilo Velez-Vega and José Duca

DOI: 10.2174/1568026617666170414152311

Review Article

Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization

, 17(23): 2663 - 2680

Alejandro Crespo, Agustina Rodriguez-Granillo and Victoria T. Lim

DOI: 10.2174/1568026617666170707120609

Review Article

Computational Models for Understanding of Structure, Function and Pharmacology of the Cardiac Potassium Channel Kv11.1 (hERG)

, 17(23): 2681 - 2702

Soren Wacker, Sergei Yu. Noskov and Laura L. Perissinotti

DOI: 10.2174/1568026617666170414143430

Review Article

Computational Screening and Design for Compounds that Disrupt Protein-protein Interactions

, 17(23): 2703 - 2714

David K. Johnson and John Karanicolas

DOI: 10.2174/1568026617666170508153904

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