Contents
Current Topics in Medicinal Chemistry, Volume 17 - Number 23
Editorial
Editorial: Computer Aided Structure-based Lead Optimization
, 17(23): 2575 - 2576Thijs Beuming and Lei Shi
DOI: 10.2174/156802661723170808161306
Review Article
A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations
, 17(23): 2577 - 2585Robert Abel, Lingle Wang, David L. Mobley and Richard A. Friesner
DOI: 10.2174/1568026617666170414142131
A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations
Review Article
Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery
, 17(23): 2586 - 2598Daniel Cappel, Woody Sherman and Thijs Beuming
DOI: 10.2174/1568026617666170414141452
Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery
Review Article
A Perspective on Water Site Prediction Methods for Structure Based Drug Design
, 17(23): 2599 - 2616Alan 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
A Perspective on Water Site Prediction Methods for Structure Based Drug Design
Review Article
Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale
, 17(23): 2617 - 2625Gerard Martínez-Rosell, Toni Giorgino, Matt J. Harvey and Gianni de Fabritiis
DOI: 10.2174/1568026617666170414142549
Drug Discovery and Molecular Dynamics: Methods, Applications and Perspective Beyond the Second Timescale
Review Article
Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review
, 17(23): 2626 - 2641Alex Dickson, Pratyush Tiwary and Harish Vashisth
DOI: 10.2174/1568026617666170414142908
Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review
Review Article
Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology
, 17(23): 2642 - 2662Robert A. Pearlstein, Daniel J.J. McKay, Viktor Hornak, Callum Dickson, Andrei Golosov, Tyler Harrison, Camilo Velez-Vega and José Duca
DOI: 10.2174/1568026617666170414152311
Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology
Review Article
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization
, 17(23): 2663 - 2680Alejandro Crespo, Agustina Rodriguez-Granillo and Victoria T. Lim
DOI: 10.2174/1568026617666170707120609
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization
Review Article
Computational Models for Understanding of Structure, Function and Pharmacology of the Cardiac Potassium Channel Kv11.1 (hERG)
, 17(23): 2681 - 2702Soren Wacker, Sergei Yu. Noskov and Laura L. Perissinotti
DOI: 10.2174/1568026617666170414143430
Computational Models for Understanding of Structure, Function and Pharmacology of the Cardiac Potassium Channel Kv11.1 (hERG)
Review Article
Computational Screening and Design for Compounds that Disrupt Protein-protein Interactions
, 17(23): 2703 - 2714David K. Johnson and John Karanicolas
DOI: 10.2174/1568026617666170508153904
Computational Screening and Design for Compounds that Disrupt Protein-protein Interactions
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