Chemoinformatics Approaches to Virtual Screening
- ISBN-10
- 0854041443
- ISBN-13
- 9780854041442
- Category
- Computers
- Pages
- 356
- Language
- English
- Published
- 2008
- Publisher
- Royal Society of Chemistry
- Authors
- Alexandre Varnek, Alex Tropsha
Description
"This book is the first monograph to summarize the innovative applications of efficient chemoinformatics approaches towards screening large chemical libraries.The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision-support scientific discipline." "The monograph covers chemoinformatics approaches applicable to virtual screening of very large collections of chemical compounds to identify novel biologically active molecules. The discussed approaches rely on chemoinformatics concepts such as the representation of molecules using multiple descriptors of chemical structures, advanced chemical similarity calculations in multidimensional descriptor spaces, and machine learning and data mining approaches. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening."--BOOK JACKET.
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