Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction (Methods and Principles in Medicinal Chemistry, Band 27) by Gabriele Cruciani (PDF)

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This unique reference source, edited by the world’s most respected expert on molecular interaction field software, covers all relevant principles of the GRID force field and its applications in medicinal chemistry. Entire chapters on 3D-QSAR, pharmacophore searches, docking studies, metabolism predictions and protein selectivity studies, among others, offer a concise overview of this emerging field. As an added bonus, this handbook includes a CD-ROM with the latest commercial versions of the GRID program and related software.

User’s Reviews

Product description Pressestimmen “….provides a great deal of useful infomation. It has ample references, and it is a worthy volume in this series of monographs.It will become a good addition to the libraries of computational/modeling chemists?”Journal of Medicinal Chemistry “This book is very useful for computational pharmaceutical scientists, medicinal chemists, biochemists, and pharmacologists …”American Journal of Therapeutics”Tief in die Suche nach neuen Arzneistoffen führt das anspruchsvolle, englischsprachige Buch…”Die P.T.A. Buchrückseite 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. Über den Autor und weitere Mitwirkende Gabriele Cruciani received his PhD in Organic Chemistry in 1987 and after several positions in Italy and abroad has been appointed full professor at Perugia University in 2002 where he is regularly teaching courses in computational chemistry and chemoinformactics. Professor Cruciani has published more than 120 papers and in 2001 has received the Hansch award from the Molecular Modeling Society.During a stay with Peter Goodford in Oxford he became intimately familiar with the GRID force field developed there and has been endowed by Prof. Goodford with the task of further developing this highly successful software tool.In addition to his research and teaching duties at Perugia, Professor Cruciani is the scientific director of the London-based scientific software company ‘Molecular Discovery’ that distributes and develops numerous chemoinformatics software tools for pharmaceutical research. Read more

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