Drug Design Strategies

Tim Clark

ISBN 10: 1849731675 / ISBN 13: 9781849731676

Editore: Royal Society of Chemistry, GB, 2012

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. Codice articolo LU-9781849731676

Riassunto:

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.

Informazioni sugli autori:

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, Universitat Erlangen-Nurnberg, Germany and Editor-in-Chief of the Journal of Molecular Modelling.

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.

Dati bibliografici

Titolo: Drug Design Strategies
Casa editrice: Royal Society of Chemistry, GB
Data di pubblicazione: 2012
Legatura: Hardback
Condizione: New