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Methods. 2015 Jan;71:58-63. doi: 10.1016/j.ymeth.2014.08.005. Epub 2014 Aug 15.

Molecular fingerprint similarity search in virtual screening.

Author information

1
Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Campus de Sescelades, N4 Building, 43007 Tarragona, Catalonia, Spain.
2
Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Campus de Sescelades, N4 Building, 43007 Tarragona, Catalonia, Spain; Centre Tecnològic de Nutrició i Salut (CTNS), TECNIO, CEICS, Avinguda Universitat, 1, 43204 Reus, Catalonia, Spain.
3
Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Campus de Sescelades, N4 Building, 43007 Tarragona, Catalonia, Spain; Centre Tecnològic de Nutrició i Salut (CTNS), TECNIO, CEICS, Avinguda Universitat, 1, 43204 Reus, Catalonia, Spain. Electronic address: gerard.pujadas@urv.cat.

Abstract

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 fingerprints, 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.

KEYWORDS:

Comparison; Data fusion; Fingerprints; Similarity search; Virtual screening

PMID:
25132639
DOI:
10.1016/j.ymeth.2014.08.005
[Indexed for MEDLINE]

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