In Silico Medicinal Chemistry - Computational Methods to Support Drug Design

Exploring computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry; this book is a practical introduction for researchers new to the fields. It is ideal for aimed academics, postgraduates and industry practitioners in medicinal chemistry, chemoinformatics, molecular modelling, computational chemistry, and in silico medicinal chemistry.

List of contents

Introduction; Chemistry and Graph Theory; Structure Representation; Molecular Similarity; Molecular Property Descriptors; Topological Descriptors; Topographical Descriptors; Statistical Learning; Similarity Searching; Bioisosteres and Scaffolds; Clustering and Diversity; Quantitative Structure-Activity Relationships; Protein-Ligand Docking; De Novo Molecular Design; Applications in Medicinal Chemistry; Summary and Outlook.

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.

Summary

Exploring the methodologies and applications ofcomputational tools in drug design, this book is a practical introduction to chemoinformatics, molecular modelling and computational chemistry for researchers.

Product details

• Authors: Brown, Nathan Brown, Nathan (The Institute of Cancer Research Brown
• Publisher: Royal Society Of Chemistry
• Languages: English
• Product format: Hardback
• Released: 02.11.2015
• EAN: 9781782621638
• ISBN: 978-1-78262-163-8
• No. of pages: 232
• Series: Theoretical and Computational Chemistry Series; RSC Theoretical and Computatio; Theoretical and Computational; Theoretical and Computational Chemistry Series; RSC Theoretical and Computatio
• Subject: Natural sciences, medicine, IT, technology > Medicine > Clinical medicine