Molecular Modeling: Basic Principles And Applications

Description:
Ideal for beginners, this book explains the basics of modeling in a competent yet easily understandable way. Following complete sections on the modeling of small molecules, protein modeling and chemogenomics, completely worked-out examples show the way to the reader's first modeling experiment. This new, third edition features a new chapter on chemogenomics, reflecting the trend towards 'chemical biology', as well as the protein modeling example being completely rewritten for a better 'feel' of modeling complex biomolecules. The authors are experienced university teachers who regularly hold courses on molecular modeling, making this a tried-and-tested text for teachers. It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and software currently available.

Review:
'Beginners as well as experts in the field of biochemistry, molecular biology, and drug development will find this book quite handy and useful. The third edition is justified given the rapid development of hardware and software tools and other advances in the applications of molecular modeling techniques.' (Doody's, April 2009) 'The authors are experienced university lecturers and as a result of their teaching practices the textbook provides teachers with a tried-and-tested learning material. The text is equally valuable to experts' (International Journal of Bioautomation, April 2009) 'An excellent resource as an introduction to molecular modelling techniques ... .I can particularly recommend this book to academics.' (Journal of Medicinal Chemistry, September 2008)

Table of Contents:
Preface to the third Edition. 1. Introduction. 2. Small Molecules. 3. A Case Study for Small Molecule Modeling: Dopamine D3 Receptor Antagonists. 4. Introduction to Comparative Protein Modeling. 5. Virtual Screening and Docking. 6. Scope and Limits of Molecular Docking. 7. Chemogenomic Approaches to Rational Drug Design. 8. A Case Study for Protein Modeling: the Nuclear Hormone Receptor CAR as an example for Comparative Modeling and the Analysis of Protein-Ligand Complexes. Index.

Author Biography:
Hans-Dieter Holtje is director of the Institute of Pharmaceutical Chemistry at the Heinrich-Heine-Universitat Dusseldorf (Germany) where he also holds the chair of Medicinal Chemistry. His main interest is the molecular mechanism of drug action. Wolfgang Sippl is Professor of Pharmaceutical Chemistry at the Martin-Luther-University of Halle-Wittenberg (Germany). He is interested in 3D QSAR, molecular docking and molecular dynamics, and their applications in drug design and pharmacokinetics. Didier Rognan leads the Drug Bioinformatics Group at the Laboratory for Molecular Pharmacochemistry in Illkirch (France). He is mainly interested in all aspects (method development, applications) of protein-based drug design and virtual screening. Gerd Folkers is Professor of Pharmaceutical Chemistry at the ETH Zurich (Switzerland). The focus of his research is the molecular interation between drugs and their binding sites.