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Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Volume 27

Gabriele Cruciani (Editor), Raimund Mannhold (Series Editor), Hugo Kubinyi (Series Editor), Gerd Folkers (Series Editor)
ISBN: 978-3-527-31087-6
328 pages
December 2005
Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction, Volume 27 (3527310878) cover image
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.
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INTRODUCTION
The Basic Principles of GRID
Calculation and Application of Molecular Interaction Fields
PHARMACODYNAMICS
Protein Selectivity Studies Using GRID-MIFs
FLAP: 4-Point Pharmacophore Fingerprints from GRID
The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach
Alignment-independent Descriptors from Molecular Interaction Fields
3D-QSAR Using the GRID/GOLPE Approach
PHARMACOKINETICS
Use of MIF-based VolSurf Descriptors in Physicochemical and Pharmacokinetic Studies
Molecular Interaction Fields in ADME and Safety
Progress in ADME Prediction Using GRID-Molecular Interaction Fields
Rapid ADME Filters for Lead Discovery
GRID-Derived Molecular Interaction Fields for Predicting the Site of Metabolism in Human Cytochromes
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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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"....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
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