Overview

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.

Part 1: Molecular Representation

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.

Part 2: Molecular Descriptors

The second part examines commonly used classes of molecular descriptors.

Part 3: Statistical Learning Methods

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.

Part 4: Applications in Drug Discovery

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.