Computer-Aided Molecular Design Theory and Applications

The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books covering most of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review in such a language both methodological aspects and the most important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling. As molecular graphics plays an indispensable role in CAMD, its basic concepts are first described and illustrated using numerous examples ranging from molecular models to shapes, surfaces and volumes. Then the very nation of the structure of molecular systems is treated by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. As a key to any calculation of molecular properties, structural information is indeed an essential step in the design of novel systems. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations, the most common quantum chemical methods, the derivation and visualization of molecular properties, and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples. The book is addressed to those who wish to enter this new exciting field of molecular sciences, and to practitioners in CAMD as a comprehensive source of refreshing information in their field.Doucet, Jean-Pierre is the author of 'Computer-Aided Molecular Design Theory and Applications' with ISBN 9780122212857 and ISBN 0122212851.