FastTargetPred: a program enabling the fast prediction of putative protein targets for input chemical databases

被引：6

作者：

Chaput, Ludovic ^{[1
]}

Guillaume, Valentin ^{[1
]}

Singh, Natesh ^{[1
]}

Deprez, Benoit ^{[1
]}

Villoutreix, Bruno O. ^{[1
]}

机构：

[1] Univ Lille, Inst Pasteur Lille, U1177 Drugs & Mol Living Syst, INSERM, F-59000 Lille, France

来源：

BIOINFORMATICS | 2020年 / 36卷 / 14期

关键词：

TOOLS;

D O I：

10.1093/bioinformatics/btaa494

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Several web-based tools predict the putative targets of a small molecule query compound by similarity to molecules with known bioactivity data using molecular fingerprints. In numerous situations, it would however be valuable to be able to run such computations on a local computer. We present FastTargetPred, a new program for the prediction of protein targets for small molecule queries. Structural similarity computations rely on a large collection of confirmed protein-ligand activities extracted from the curated ChEMBL 25 database. The program allows to annotate an input chemical library of similar to 100k compounds within a few hours on a simple personal computer.

引用

页码：4225 / 4226

页数：2

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