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 coveringmost 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 important applications of computer-aided molecular design (CAMD), with a special
emphasis on drug design and protein modeling.
Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular
Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the
structure of molecular systems by presenting both the various experimental techniques giving access to it and the
most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD,
such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; 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 students and researchers who wish to enter this new exciting field of molecular sciences,
but also practitioners in CAMD as a comprehensive source of refreshing information in their field.
Key Features
Presents a comprehensive introduction tocomputer-aided molecular design
Describes applications of CAMD through the use of numerous examples
Emphasizes strategies used in protein modeling and drug design
Includes separate chapters devoted to other important topics in CAMD, such as:
Monte Carlo and molecular dynamics simulations
Common quantum chemical methods
Derivation and visualization of molecular properties