Free Energy Methods in Drug Discovery: Current State and Future Directions

Kira A. Armacost, David C. Thompson, Zoe Cournia, Christophe Chipot, Benoît Roux, Darrin M. York, Woody Sherman, Katharina Meier, Joseph P. Bluck, Clara D. Christ, Nicolas Tielker, Lukas Eberlein, Oliver Beckstein, Stefan Güssregen, Bogdan I. Iorga, Stefan M. Kast, Shuai Liu, Miroslav Suruzhon, Marley L. Samways, Jona, Kira A. Armacost, David C. Thompson, Kira A. Armacost, David C. Thompson

• Publisher: American Chemical Society
• Year: 2021
• Print ISBN: 9780841298057
• eBook ISBN: 9780841298057

Table of contents

• Free Energy Methods in Drug Discovery: Current State and Future Directions
• ACS Symposium Series1397
• Foreword
• Preface
• Preface
• Free Energy Methods in Drug Discovery—Introduction
• Use of Free Energy Methods in the Drug Discovery Industry
• Perspective on the SAMPL and D3R Blind Prediction Challenges for Physics-Based Free Energy Methods
• On the Issues Impacting Reproducibility of Alchemical Free Energy Calculations
• Prospective Application of Free Energy Methods in Drug Discovery Programs
• Computational Approaches for Protein pKa Calculations
• Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost
• Impacting Drug Discovery Projects with Large-Scale Enumerations, Machine Learning Strategies, and Free-Energy Predictions
• Optimizing Simulations Protocols for Relative Free Energy Calculations
• Fast, Routine Free Energy of Binding Estimation Using MovableType
• Free Energy Methods in Drug Discovery: Who We Are, Where We Are, and Where We Are Going
• Editors’ Biographies
• Indexes
• Author Index
• Subject Index
• Preface
• Preface
• Free Energy Methods in Drug Discovery—Introduction
• Use of Free Energy Methods in the Drug Discovery Industry
• Perspective on the SAMPL and D3R Blind Prediction Challenges for Physics-Based Free Energy Methods
• On the Issues Impacting Reproducibility of Alchemical Free Energy Calculations
• Prospective Application of Free Energy Methods in Drug Discovery Programs
• Computational Approaches for Protein pKa Calculations
• Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost
• Impacting Drug Discovery Projects with Large-Scale Enumerations, Machine Learning Strategies, and Free-Energy Predictions
• Optimizing Simulations Protocols for Relative Free Energy Calculations
• Fast, Routine Free Energy of Binding Estimation Using MovableType
• Free Energy Methods in Drug Discovery: Who We Are, Where We Are, and Where We Are Going
• Editors’ Biographies
• Indexes
• Author Index
• Subject Index