Brown N. In Silico Medicinal Chemistry: Computational Methods to Support Drug Design (RSC Theoretical and Computational Chemistry Series No. 8)

Royal Society of Chemistry, 2016. – 227 p. – ISBN: 1782621636Covering 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.
RSC Theoretical and Computational Chemistry Series. Titles in the Series:
Knowledge-based Expert Systems in Chemistry: Not Counting on Computers
Non-Covalent Interactions: Theory and Experiment
Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities
Computational Nanoscience
Computational Quantum Chemistry: Molecular Structure and Properties in Silico
Reaction Rate Constant Computations: Theories and Applications
Theory of Molecular Collisions
In Silico Medicinal Chemistry: Computational Methods to Support Drug DesignMolecular Representations
Chemistry and Graph Theory
ChaStructure Representation
Molecular Similarity
Molecular Descriptors
Molecular Property Descriptors
Topological Descriptors
Topographical Descriptors
Statistical Learning
Statistical Learning
Modelling Methodologies
Similarity Searching
Bioisosteres and Scaffolds
Clustering and Diversity
Quantitative Structure–Activity Relationships
Protein–Ligand Docking
De Novo Molecular Design
Applications in Medicinal Chemistry
Applications in Medicinal Chemistry
Summary and Outlook
Summary and Outlook
Appendices
Glossary of Terms
Professional Societies
Journals
Resources for Computational Drug Discovery