Raimund (Reihe Hrsg.) Mannhold
Molecular Interaction Fields
Applications in Drug Discovery and ADME Prediction
Ebook (PDF Format)
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 th…
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Beschreibung
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.
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Produktdetails
Weitere Autoren: Folkers, Gerd (Reihe Hrsg.) / Kubinyi, Hugo (Reihe Hrsg.) / Cruciani, Gabriele (Hrsg.)
- ISBN: 978-3-527-60713-6
- EAN: 9783527607136
- Produktnummer: 13868733
- Verlag: Wiley-Vch
- Sprache: Englisch
- Erscheinungsjahr: 2006
- Seitenangabe: 328 S.
- Plattform: PDF
- Masse: 5'080 KB
Über den Autor
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.
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