About the Book:

Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials…..

This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research.

·         A rich understanding of modern approaches to docking

·         A comparison and critical evaluation of state-of-the-art methods

·         Details on harnessing computational methods for both analysis and prediction

·         An insight into prediction potencies and protocols for unbiased evaluation of docking and scoring algorithms

·         Critical reviews of current fragment based methods with perceptive applications to kinases

·         Addressing a wide range of uses of protein structures for drug discovery, the Editors have created an essential reference for professionals in the pharmaceutical industry and moreover an indispensable core text for all graduate level courses covering molecular interactions and drug discovery.

Contents:

1.     Facing the wall in Computationally Based on Approaches to Drug Discovery

2.    The Changing Landscape in Drug Discovery

3.    Purine Nucleoside Phosphorylase

4.    Application and Limitation of X-Ray Crystallographic Data in Structure-Guided Ligand and Drug Design

5.    Dealing with Bound Waters in a Site: Do they Leave or Stay?

6.    Knowledge-Based Methods in structure-Based Design

7.    Combating Drug Resistance – Identifying Resilient Molecular

8.    Docking Algorithms and Scoring Functions; State-of-the-Art

9.    Application of Docking Methods to Structure-Based Drug Design

10.  Strength in Flexibility: Modeling Side-Chain Conformational Change in Docking and Screening

11. Avoiding the Rigid Receptor: Side-Chain Rotamers

12. Computational Prediction of Aqueous Solubility, Oral Bioavailability, P450 Activity and hERG Channel

13. Shadows on Screens

14. Iterative Docking Strategies for Virtual Ligand Screening

15. Challenges and Progresses in Calculations of Binding Free Energies – What Does it Take to Quantify Electrostatic Contributions to Protein-Ligand Interactions?

16. Discovery and Extrapolation of Fragment Structures towards Drug Design

17. A LinkMeans a Lot: Disulfide Tethering in Structure-Based Drug Design

About the Authors: 

Robert M. Stroud is a professor at the University of California and has been a fellow of the Royal Society of Medicine (UK) since 1992 and a member of the National Academt of Sciences (US) since 2003.

His prestigious career spans over 35 years. He is chair of the scientific advisory boards of St. jude Children’s Research Hospital and has served on the advisory boards of many companies and institutions including the Neutron Diffraction Center at Los Alamos, Axys Pharmaceuticals, and Sunesis Pharmaceuticals.