Drug Design Strategies (eBook, PDF)

Computational Techniques and Applications
Redaktion: Banting, Lee; Clark, Tim

• Format: PDF

Produktbeschreibung

This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems. The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.

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Produktdetails

• Verlag: RSC
• Seitenzahl: 464
• Erscheinungstermin: 4. Januar 2012
• Englisch
• ISBN-13: 9781849733403
• Artikelnr.: 44868108

Autorenporträt

Dr Lee Banting BSc(Hons) PhD MRSC CChem, is at the Centre of Molecular Design, School of Pharmacy and Biomedical Sciences, University of Portsmouth, UK. He is a Senior Lecturer in Medicinal Chemistry and is on the Editorial Board of Natural Product Communications. Prof Dr Tim Clark is Professor in Computational Chemistry, and Head of the Centre of Molecular Design, School of Pharmacy and Biomedical Sciences, University of Portsmouth, UK and Technical Director, Computer-Chemie-Centrum, Universitõt Erlangen-N³rnberg, Germany and Editor-in-Chief of the Journal of Molecular Modelling.

Inhaltsangabe

Introduction
Quantum Mechanical/Molecular Mechanical Approaches in Drug Design
Transition Metal Systems
Modeling Protein-Protein Interactions by Rigid-body Docking
QM Based Modelling
Semi-empirical Methods: Current Status and Future Directions
Quantum Chemical Topology: on Descriptors, Potentials and Fragments
Cheminformatics in Diverse Dimensions
Analysing Molecular Surface Properties
Atomistic Modelling of Drug Delivery Systems
Subject Index