Editor: Maria A. Miteva

In silico Lead Discovery

eBook: US $26 Special Offer (PDF + Printed Copy): US $132
Printed Copy: US $119
Library License: US $104
ISBN: 978-1-60805-679-8 (Print)
ISBN: 978-1-60805-142-7 (Online)
Year of Publication: 2011
DOI: 10.2174/97816080514271110101

Introduction

Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinformatics and drug design in developing the latest advances of in silico approaches for lead discovery. It contains an overview of structure-based, ligand-based methods and current fragment-based methods as well as examples for successful applications of such methods in discovering new hit/lead molecules for important therapeutic targets. Treatment of receptor flexibility - which is one of the most important challenges for in silico screening today – has also been highlighted in the eBook. Biomedical scientists, biologists and chemists can find valuable information here that could help them to initiate or to complete chemical biology projects with the goal of designing new hit-to-lead molecules or chemical probes for chemogenomics projects.

Indexed in: Book Citation Index, Science Edition, Web of Science, BIOSIS Previews, Scopus, Chemical Abstracts, EBSCO.

Foreword

- Pp. i
Martin G. Grigorov
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Preface

- Pp. ii
Maria A. Miteva
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Contributors

- Pp. iii-iv (2)
Maria A. Miteva
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Chemical Libraries for Virtual Screening

- Pp. 1-19 (19)
David Lagorce, Olivier Sperandio, Maria A. Miteva and Bruno O. Villoutreix
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Structure-Based Virtual Screening

- Pp. 20-46 (27)
Olivier Sperandio, Bruno O. Villoutreix and Maria A. Miteva
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3D Similarity Search for Lead Compound Identification

- Pp. 47-59 (13)
Frederic Guyon and Pierre Tuffery

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Fragment-Based Methods for Lead Discovery

- Pp. 60-83 (24)
Will R. Pitt, Alicia P. Higueruelo and Nikolay P. Todorov

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Analyzing and Predicting Protein Binding Pockets

- Pp. 84-98 (15)
Rooplekha C. Mitra and Emil Alexov

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Receptor Flexibility in Ligand Docking and Virtual Screening

- Pp. 99-117 (19)
Maria A. Miteva, Charles H. Robert, Jean Didier Marechal and David Perahia
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Protein-Protein Interaction Inhibition (2P2I): Mixed Methodologies for the Acceleration of Lead Discovery

- Pp. 118-143 (26)
Philippe Roche and Xavier Morelli

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Application of In Silico Methods to Study ABC Transporters Involved in Multidrug Resistance

- Pp. 144-162 (19)
Ilza Pajeva and Michael Wiese

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Successful Applications of In Silico Approaches for Lead/Drug Discovery

- Pp. 163-175 (13)
Andrea Bortolato, Francesca Perruccio and Stefano Moro

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Visualisation and Efficient Communication in Structure-Based Lead Discovery

- Pp. 176-189 (14)
Andrea Bortolato, Francesca Perruccio and Stefano Moro
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Index

- Pp. 190-193 (4)
Maria A. Miteva
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