Library Design, Search Methods, and Applications of Fragment-Based Drug Design

Edited by Rachelle Bienstock

American Chemical Society

ACS Symposium Series

One of the few books written on Fragment Based Ligand Design from the purely computational approach and deals solely with methods, which can be implemented to design fragment libraries and link and assemble fragments for lead design
Contains a detailed summary table, which includes references and web sites for the majority of computational methods available in these areas that can serve as a great reference

Library Design, Search Methods, and Applications of Fragment-Based Drug Design

Edited by Rachelle Bienstock

American Chemical Society

Description

Fragment based ligand design is a promising technique for identifying novel lead compounds for drug discovery. Fragment based discovery involves identifying small low molecular weight compounds with low affinity to the target to use as the foundation for growing and linking to create high affinity lead compounds with high selectivity. Fragment based discovery has facilitated the incorporation of greater chemical diversity in libraries for more efficient novel lead identification This book discusses computational methods for fragment library design, computational docking ranking and screening of fragments and computational methods for linking and growing fragments to yield lead compounds.

Library Design, Search Methods, and Applications of Fragment-Based Drug Design

Edited by Rachelle Bienstock

American Chemical Society

ACS Symposium Series

Preface
1. Overview: Fragment-Based Drug Design
Rachelle J. Bienstock

Section I: Designing and Searching Fragment Libraries
2. Validation of Reaction Vectors for de Novo Design
Dimitar Hristozov, Michael Bodkin, Beining Chen, Hina Patel, and Valerie J. Gillet
3. Design and Application of Fragment Libraries for Protein Crystallography
John Badger
4. Ligand-Based Virtual Screening Using Bayesian Inference Network
Ammar Abdo and Naomie Salim
5. A Computational Fragment Approach by Mining the Protein Data Bank: Library Design and Bioisosterism
F. Moriaud, S. A. Adcock, A. Vorotyntsev, O. Doppelt-Azeroual, S. B. Richard, and F. Delfaud

Section II: Computational Screening: Docking
6. A Fragment-Based Docking Engine: eHiTS
Zsolt Zsoldos, Ph.D.
7. Fragment-Based High-Throughput Docking and Library Tailoring
Peter Kolb

Section III: Leads from Fragments: Fragment Growing and Linking
8. In Silico Fragment-Based Generation of Drug-Like Compounds
Peter S. Kutchukian, David Lou, and Eugene I. Shakhnovich
9. Fragment-Based Drug Discovery for Diseases of the Central Nervous System
Vicki L Nienaber

Editor's Biography
Indexes
Author Index
Subject Index

Library Design, Search Methods, and Applications of Fragment-Based Drug Design

Edited by Rachelle Bienstock

American Chemical Society

ACS Symposium Series

Author Information

Dr. Rachelle J. Bienstock, received her undergraduate degree in Chemical Engineering from The Cooper Union in New York City and her Ph.D. in Chemistry from The University of Michigan in Ann Arbor, Michigan. Following postdoctoral studies at the University of Texas Southwestern Medical Center (Dallas), involving NMR and molecular modeling of constrained peptide analogs and peptidomimetics, she joined The National Institute of Environmental Health Sciences, (NIEHS), Research Triangle Park, NC, as a molecular modeler and computational chemist. Her main research interests are protein structure and protein complex prediction methodologies, computational and structure based ligand design methods and protein-protein and protein-ligand docking studies.