Cruciani, Gabriele (ed.) Molecular Interaction Fields Applications in Drug Discovery and ADME Prediction Methods and Principles in Medicinal Chemistry (Volume 27) Edited by Mannhold, Raimund / Kubinyi, Hugo / Folkers, Gerd
Short description Edited by one of the world's most respected experts, this unique reference on the GRID force field and its applications in medicinal chemistry provides a concise overview of this emerging field. Includes a bonus CD-ROM with the GRID program and related software.
From the contents 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
