Molecular fingerprint similarity search in virtual screening

被引：546

作者：

Cereto-Massague, Adria ^{[1
]}

Jose Ojeda, Maria ^{[1
]}

Valls, Cristina ^{[1
]}

Mulero, Miguel ^{[1
]}

Garcia-Vallve, Santiago ^{[1
,2
]}

Pujadas, Gerard ^{[1
,2
]}

机构：

[1] Univ Rovira & Virgili, Dept Biochem & Biotechnol, Grp Cheminformat & Nutr, E-43007 Tarragona, Catalonia, Spain

[2] CEICS, TECNIO, Ctr Tecnol Nutr & Salut, Reus 43204, Catalonia, Spain

来源：

METHODS | 2015年 / 71卷

关键词：

Fingerprints; Virtual screening; Similarity search; Data fusion; Comparison; DEVELOPMENT KIT CDK; SOURCE [!text type='JAVA']JAVA[!/text] LIBRARY; CHEMISTRY; GENERATION; DESCRIPTOR; SHAPE; 2D; COMBINATION; DATABASES; SMILES;

D O I：

10.1016/j.ymeth.2014.08.005

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：58 / 63

页数：6

共 58 条

[1]

Accelrys, ACC SCI ENT SOFTW CH

[2]

Accelrys, MACCS STRUCT KEYS

[3] Condorcet and borda count fusion method for ligand-based virtual screening [J].