Drug Design Strategies Computational Techniques and Applications
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.
Drug Design Strategies Computational Techniques and Applications, The Royal Society of Chemistry, 2012.
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Table of contents
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Chapter 1: Quantum Mechanical/Molecular Mechanical Approaches in Drug Designp1-26ByTell TuttleTell TuttleWestCHEMDepartment of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral StreetGlasgow G1 1XLUKSearch for other works by this author on:
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Chapter 2: Transition Metal Systemsp27-55ByRobert J. DeethRobert J. DeethDepartment of ChemistryUniversity of WarwickCoventry CV4 7ALUKSearch for other works by this author on:
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Chapter 3: Modeling Protein–Protein Interactions by Rigid-body Dockingp56-86ByDavid W. RitchieDavid W. RitchieOrpailleur TeamINRIA Nancy – Grand Est, 615 Rue du Jardin Botanique, 54506 Vandoeuvre-lès-NancyFranceSearch for other works by this author on:
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Chapter 4: QM Based Modellingp87-106ByTimothy ClarkTimothy ClarkCentre for Molecular Design, School of Pharmacy and Biomedical Sciences, Institute of Biomedical and Biomolecular Sciences, University of PortsmouthMercantile House, Hampshire Terrace, Portsmouth, PO1 2EG,UKand Computer-Chemie-Centrum, Friedrich-Alexander-Universität Erlangen-NürnbergNägelsbachstrasse 25, 91052 ErlangenGermanySearch for other works by this author on:
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Chapter 5: Semi-empirical Methods: Current Status and Future Directionsp107-119ByAlexander A. VoityukAlexander A. VoityukInstitució Catalana de Recerca i Estudis Avançats (ICREA)Barcelona, Spain and Universitat de Girona, Institute of Computational ChemistrySpainSearch for other works by this author on:
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Chapter 6: Quantum Chemical Topology: on Descriptors, Potentials and Fragmentsp120-163ByPaul L. A. PopelierPaul L. A. PopelierManchester Interdisciplinary Biocentre (MIB)131 Princess Street, Manchester M1 7DN, UK and School of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PLUKSearch for other works by this author on:
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Chapter 7: Cheminformatics in Diverse Dimensionsp164-183ByThomas EngelThomas EngelLudwig-Maximilians-Universität MünchenDepartment of Chemistry, Butenandtstr. 5–13, 81377 MünchenGermanySearch for other works by this author on:
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Chapter 8: Analysing Molecular Surface Propertiesp184-209ByDavid C. WhitleyDavid C. WhitleyCentre for Molecular DesignSchool of Pharmacy and Biomedical Sciences, Institute of Biomedical and Biomolecular Sciences, University of Portsmouth, Mercantile House, Hampshire Terrace, Portsmouth PO1 2EGUKSearch for other works by this author on:
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Chapter 9: Atomistic Modelling of Drug Delivery Systemsp210-231ByPaul CoxPaul CoxCentre for Molecular Design, School of Pharmacy and Biomedical SciencesInstitute of Biomedical and Biomolecular Sciences, University of Portsmouth, Mercantile HouseHampshire Terrace, Portsmouth PO1 2EGUKSearch for other works by this author on:
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