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.Content:
Chapter 1 The Basic Principles of GRID (pages 1–25): Peter Goodford
Chapter 2 Calculation and Application of Molecular Interaction Fields (pages 27–42): Rebecca C. Wade
Chapter 3 Protein Selectivity Studies Using GRID?MIFs (pages 43–82): Thomas Fox
Chapter 4 FLAP: 4?Point Pharmacophore Fingerprints from GRID (pages 83–102): Francesca Perruccio, Jonathan S. Mason, Simone Sciabola and Massimo Baroni
Chapter 5 The Complexity of Molecular Interaction: Molecular Shape Fingerprints by the PathFinder Approach (pages 103–116): Iain McLay, Mike Hann, Emanuele Carosati, Gabriele Cruciani and Massimo Baroni
Chapter 6 Alignment?independent Descriptors from Molecular Interaction Fields (pages 117–143): Manuel Pastor
Chapter 7 3D?QSAR Using the GRID/GOLPE Approach (pages 145–170): Wolfgang Sippl
Chapter 8 Use of MIF?based VolSurf Descriptors in Physicochemical and Pharmacokinetic Studies (pages 171–196): Raimund Mannhold, Giuliano Berellini, Emanuele Carosati and Paolo Benedetti
Chapter 9 Molecular Interaction Fields in ADME and Safety (pages 197–218): Giovanni Cianchetta, Yi Li, Robert Singleton, Meng Zhang, Marianne Wildgoose, David Rampe, Jiesheng Kang and Roy J. Vaz
Chapter 10 Progress in ADME Prediction Using GRID?Molecular Interaction Fields (pages 219–247): Ismael Zamora, Marianne Ridderstrom, Anna?Lena Ungell, Tommy Andersson and Lovisa Afzelius
Chapter 11 Rapid ADME Filters for Lead Discovery (pages 249–272): Tudor I. Oprea, Paolo Benedetti, Giuliano Berellini, Marius Olah, Kim Fejgin and Scott Boyer
Chapter 12 GRID?Derived Molecular Interaction Fields for Predicting the Site of Metabolism in Human Cytochromes (pages 273–290): Gabriele Cruciani, Yasmin Aristei, Riccardo Vianello and Massimo Baroni