Current Topics in Medicinal Chemistry

Editor-in-Chief

Allen B. Reitz
Fox Chase Chemical Diversity Center, Inc.
Doylestown, PA
(USA)

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Editorial: Computer Aided Structure-based Lead Optimization free to download

Volume:17   Issue: 23
Pp: 2575-2576
Thijs Beuming and Lei Shi
DOI: 10.2174/156802661723170808161306



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

Volume:17   Issue: 23
Pp: 2577-2585
Robert Abel*, Lingle Wang, David L. Mobley and Richard A. Friesner
DOI: 10.2174/1568026617666170414142131




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

Volume:17   Issue: 23
Pp: 2586-2598
Daniel Cappel, Woody Sherman and Thijs Beuming*
DOI: 10.2174/1568026617666170414141452




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

Volume:17   Issue: 23
Pp: 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




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

Volume:17   Issue: 23
Pp: 2617-2625
Gerard Martínez-Rosell, Toni Giorgino, Matt J. Harvey and Gianni de Fabritiis*
DOI: 10.2174/1568026617666170414142549




Kinetics of Ligand Binding Through Advanced Computational Approaches: A Review

Volume:17   Issue: 23
Pp: 2626-2641
Alex Dickson*, Pratyush Tiwary and Harish Vashisth
DOI: 10.2174/1568026617666170414142908




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

Volume:17   Issue: 23
Pp: 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




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

Volume:17   Issue: 23
Pp: 2663-2680
Alejandro Crespo*, Agustina Rodriguez-Granillo and Victoria T. Lim
DOI: 10.2174/1568026617666170707120609




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

Volume:17   Issue: 23
Pp: 2681-2702
Soren Wacker, Sergei Yu. Noskov and Laura L. Perissinotti*
DOI: 10.2174/1568026617666170414143430




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

Volume:17   Issue: 23
Pp: 2703-2714
David K. Johnson and John Karanicolas*
DOI: 10.2174/1568026617666170508153904