Topics covered include
* combination of statistical methods and molecular modeling tools
* rational use of databases
* advanced statistical techniques
* neural networks and expert systems in molecular design
This book addresses the practitioner in industry and research, as well as the novice wishing to become acquainted with modern tools in medicinal chemistry.
This book is a long-awaited comprehensive text to QSAR and related approaches. It provides a practice-oriented introduction to the theory, methods and analyses for QSAR relationships, including modelling-based and 3D approaches.
Hugo Kubinyi is a leading expert in QSAR. Readers will benefit from the author's 20 years of practical experience, from his careful calculations and recalculations of thousands of QSAR equations.
Among the topics covered are:
- physiocochemical parameters
- quantitative models
- statistical methods
- Hansch analysis
- Free Wilson analysis
- 3D-QSAR approaches
The book can readily be used as a textbook due to its high didactic value and numerous examples (over 200 equations and 1100 references).
This text integrates a number of related scientific disciplines, including advanced synthetic chemistry, computational chemistry, biochemistry, structural biology, and molecular pharmacology, to provide current and comprehensive information on all aspects of drug design and discovery.
Extensively revised, new topics in the fourth edition include:
Biostructure-based and ligand-based drug design Chemical biology Natural products Imaging Neurotransmitter transporters Opioid and cannabinoid receptors Hypnotics Neglected diseases Immunomodulating agents Antibiotics
The first part of the book covers general aspects, methods, and principles for drug design and discovery, and the second part covers specific targets and diseases. The text contains more than 300 color figures and 24 tables for rapid assimilation. Each chapter includes references for further study. Most chapters also provide the background and history needed to provide a context for students, as well as conclusions that summarize the points most relevant to emerging areas of research in drug design.
* molecular concepts
* experimental design in the planning of syntheses
* multivariate analysis of chemical and biological data
* statistical validation of QSAR results
An additional benefit: the book contains a critical survey of commercially available software packages both for statistical analysis as well as for special applications.
Industrial and academic researches in medicinal chemistry and organic chemistry will value this book as a useful source of information for their daily work.
Also available: Advanced Computer-Assisted Techniques in Drug Discovery, edited by H. van de Waterbeemd