期刊
METHODS
卷 71, 期 -, 页码 58-63出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.ymeth.2014.08.005
关键词
Fingerprints; Virtual screening; Similarity search; Data fusion; Comparison
资金
- Spanish Government [AGL2011-25831/ALI]
- ACC1O program from 'Generalitat de Catalunya'
- XRQTC Grant from 'Generalitat de Catalunya'
Molecular fingerprints have been used for a long time now in drug discovery and virtual screening. Their ease of use (requiring little to no configuration) and the speed at which substructure and similarity searches can be performed with them - paired with a virtual screening performance similar to other more complex methods - is the reason for their popularity. However, there are many types of finger-prints, each representing a different aspect of the molecule, which can greatly affect search performance. This review focuses on commonly used fingerprint algorithms, their usage in virtual screening, and the software packages and online tools that provide these algorithms. (C) 2014 Elsevier Inc. All rights reserved.
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