Molecular Interaction Fields Applications in Drug Discovery And ADME Prediction

The process of drug development is centered on the selection of potential drug molecules according to certain desirable properties. Instead of synthesizing the molecule and measuring its properties directly, computer-based predictions can yield comparable results that are both faster and cheaper to obtain. The basic concept that underlies the major currently used computational approaches to molecular properties is the so-called molecular interaction field, a computational representation of the effects governing the chemical interaction of small and large (bio)molecules. This is the first reference source to cover all relevant principles of the GRID force field -- the "workhorse" of computational pharmaceutical chemistry and the world standard for many software applications. Edited by the world's most respected expert on molecular interaction field software and the scientific caretaker of the GRID software, this handbook is a concise overview of this emerging field with entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others. As an added bonus, it includes a CD-ROM with the latest commercial versions of the GRID program and related software. For medicinal chemists, biochemists, physicochemists, pharmacologists, and those working in the pharmaceutical industry.Cruciani, Gabriele is the author of 'Molecular Interaction Fields Applications in Drug Discovery And ADME Prediction', published 2006 under ISBN 9783527310876 and ISBN 3527310878.