Contents

Current Pharmaceutical Design, Volume 20 - Number 20

Editorial (Thematic Issue: Advances in Computational Structure Based Drug Discovery)

, 20(20): 3265

Gergely Toth and Nicolas Moitessier


DOI: 10.2174/138161282020140528103512




Solvation Models: Theory and Validation

, 20(20): 3266 - 3280

Enrico O. Purisima and Traian Sulea


DOI: 10.2174/13816128113199990599




Molecular Mechanics

, 20(20): 3281 - 3292

Kenno Vanommeslaeghe, Olgun Guvench and Alexander D. MacKerell Jr.


DOI: 10.2174/13816128113199990600




Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques

, 20(20): 3293 - 3302

Richard A. Bryce and Ian H. Hillier


DOI: 10.2174/13816128113199990601




Conformational Sampling Techniques

, 20(20): 3303 - 3313

Marcus P. D. Hatfield and Sandor Lovas


DOI: 10.2174/13816128113199990603




Strategies for Small Molecule Library Design

, 20(20): 3314 - 3322

David W. Sheppard, Michael J. Lipkin, C. John Harris, Cornel Catana and Pieter F.W. Stouten


DOI: 10.2174/13816128113199990602




Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design

, 20(20): 3323 - 3337

M. Rami Reddy, C. Ravikumar Reddy, R. S. Rathore, Mark D. Erion, P. Aparoy, R. Nageswara Reddy and P. Reddanna


DOI: 10.2174/13816128113199990604




Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 1. The Theory

, 20(20): 3338 - 3359

Nathanael Weill, Eric Therrien, Valerie Campagna-Slater and Nicolas Moitessier


DOI: 10.2174/13816128113199990605




Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications

, 20(20): 3360 - 3372

Valerie Campagna-Slater, Eric Therrien, Nathanael Weill and Nicolas Moitessier


DOI: 10.2174/13816128113199990606




Structure-Based β-Secretase (BACE1) Inhibitors

, 20(20): 3373 - 3379

Timea Polgar and Gyorgy M. Keseru


DOI: 10.2174/13816128113199990607




Impact of Computational Structure-based Methods on Drug Discovery

, 20(20): 3380 - 3386

Charles H. Reynolds


DOI: 10.2174/138161282020140528105532




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