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Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction

Molecular Interaction Fields: Applications in Drug Discovery and ADME Prediction

Gabriele Cruciani (Editor), Raimund Mannhold (Series Editor), Hugo Kubinyi (Series Editor), Gerd Folkers (Series Editor)

ISBN: 978-3-527-60713-6

May 2006

328 pages



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.
The Basic Principles of GRID
Calculation and Application of Molecular Interaction Fields
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
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
"....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