Readership: Computational, pharmaceutical and medical chemists, in addition to chemists, mathematicians and statisticians
Edited by Rachelle Bienstock, Molecular modeler and computational chemist, The National Institute of Environmental Health Sciences, Research Triangle Park, NC
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.
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
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
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