In Silico Medicinal Chemistry: Computational Methods to Support Drug Design (Theoretical and Computational Chemistry Series, Volume 8)

Brown, Nathan

ISBN 10: 1782621636 / ISBN 13: 9781782621638

Published by Royal Society of Chemistry, 2015

About this Item

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Bibliographic Details

• Title: In Silico Medicinal Chemistry: Computational Methods to Support Drug Design (Theoretical and Computational Chemistry Series, Volume 8)
• Publisher: Royal Society of Chemistry
• Publication Date: 2015
• Language: English
• ISBN 10: 1782621636
• ISBN 13: 9781782621638
• Binding: Hardcover
• Condition: New

About this title

Synopsis

Covering computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry, this book explores these methodologies and applications of in silico medicinal chemistry. The first part of the book covers molecular representation methods in computing in terms of chemical structure, together with guides on common structure file formats. The second part examines commonly used classes of molecular descriptors. The third part provides a guide to statistical learning methods using chemical structure data, covering topics such as similarity searching, clustering and diversity selection, virtual library design, ligand docking and de novo design. The final part of the book summarises the application of methods to the different stages of drug discovery, from target ID, through hit finding and hit-to-lead, to lead optimisation. This book is a practical introduction to the subject for researchers new to the fields of chemoinformatics, molecular modelling and computational chemistry.

About the Author

Nathan Brown leads the In Silico Medicinal Chemistry group at The Institute of Cancer Research, London, supporting academic drug design by application of chemoinformatics, computational chemistry and molecular modelling, and developing new methodologies.