Molecular fingerprint similarity search in virtual screening

被引：505

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
Ahmed, Ali
Saeed, Faisal
Salim, Naomie
Abdo, Ammar
[J]. JOURNAL OF CHEMINFORMATICS, 2014, 6
[4] [Anonymous], 2015, MOL OP ENV MOE
[5] A multi-fingerprint browser for the ZINC database
Awale, Mahendra
Reymond, Jean-Louis
[J]. NUCLEIC ACIDS RESEARCH, 2014, 42 (W1) : W234 - W239
[6] Chemical fragment generation and clustering software
Barnard, JM
Downs, GM
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (01): : 141 - 142
[7] Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): Evaluation of performance
Bender, A
Mussa, HY
Glen, RC
Reiling, S
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (05): : 1708 - 1718
[8] Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier
Bender, A
Mussa, HY
Glen, RC
Reiling, S
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (01): : 170 - 178
[9] How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
Bender, Andreas
Jenkins, Jeremy L.
Scheiber, Josef
Sukuru, Sai Chelan K.
Glick, Meir
Davies, John W.
[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (01) : 108 - 119
[10] Bolton EE, 2010, ANN REP COMP CHEM, V4, P217, DOI 10.1016/S1574-1400(08)00012-1

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