Virtual screening: principles, challenges, and practical guidelines
Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be …
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- Full title :Virtual screening : principles, challenges, and practical guidelines / edited by Christoph Sotriffer.
Summary
Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body. If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy. Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules. This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to ""real"" screening that requires.
Read More ↓Edition Statements
- Publication Date:2011.
Publication Statements
- Publisher(s):Wiley-VCH
- Place of Publication:Weinheim
- Language:eng
- Publication Date:2011.
Notes
Description based upon print version of record.
The Physical Object
- Description:1 online resource (551 p.).
Edition Identifiers
- ISBN:1283140594, 9781283140591, 9786613140593, 6613140597, 3527633324, 9783527633326, 3527633332, 9783527633333, 3527326367, 9783527326365
- oclc:on1317450262
- LC Classification:RS419.5
- Dewey Decimal:615.1900113
Table of Contents
Pt. 1. Principles -- pt. 2. Challenges -- pt. 3. Applications and practical guidelines -- pt. 4. Scenarios and case studies : routes to success.
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