ChemMapper: A versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method

Jiayu Gong; Chaoqian Cai; Xiaofeng Liu; Xin Ku; Hualiang Jiang; Daqi Gao; Honglin Li

doi:10.1093/bioinformatics/btt270

ChemMapper: A versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method

Jiayu Gong, Chaoqian Cai, Xiaofeng Liu^*, Xin Ku, Hualiang Jiang, Daqi Gao, Honglin Li

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

194 Scopus citations

Abstract

ChemMapper is an online platform to predict polypharmacology effect and mode of action for small molecules based on 3D similarity computation. ChemMapper collects >350 000 chemical structures with bioactivities and associated target annotations (as well as >3 000 000 non-annotated compounds for virtual screening). Taking the user-provided chemical structure as the query, the top most similar compounds in terms of 3D similarity are returned with associated pharmacology annotations. ChemMapper is designed to provide versatile services in a variety of chemogenomics, drug repurposing, polypharmacology, novel bioactive compounds identification and scaffold hopping studies.

Original language	English
Pages (from-to)	1827-1829
Number of pages	3
Journal	Bioinformatics
Volume	29
Issue number	14
DOIs	https://doi.org/10.1093/bioinformatics/btt270
State	Published - 15 Jul 2013
Externally published	Yes

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title = "ChemMapper: A versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method",

abstract = "ChemMapper is an online platform to predict polypharmacology effect and mode of action for small molecules based on 3D similarity computation. ChemMapper collects >350 000 chemical structures with bioactivities and associated target annotations (as well as >3 000 000 non-annotated compounds for virtual screening). Taking the user-provided chemical structure as the query, the top most similar compounds in terms of 3D similarity are returned with associated pharmacology annotations. ChemMapper is designed to provide versatile services in a variety of chemogenomics, drug repurposing, polypharmacology, novel bioactive compounds identification and scaffold hopping studies.",

author = "Jiayu Gong and Chaoqian Cai and Xiaofeng Liu and Xin Ku and Hualiang Jiang and Daqi Gao and Honglin Li",

year = "2013",

month = jul,

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doi = "10.1093/bioinformatics/btt270",

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T2 - A versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method

AU - Gong, Jiayu

AU - Cai, Chaoqian

AU - Liu, Xiaofeng

AU - Ku, Xin

AU - Jiang, Hualiang

AU - Gao, Daqi

AU - Li, Honglin

PY - 2013/7/15

Y1 - 2013/7/15

N2 - ChemMapper is an online platform to predict polypharmacology effect and mode of action for small molecules based on 3D similarity computation. ChemMapper collects >350 000 chemical structures with bioactivities and associated target annotations (as well as >3 000 000 non-annotated compounds for virtual screening). Taking the user-provided chemical structure as the query, the top most similar compounds in terms of 3D similarity are returned with associated pharmacology annotations. ChemMapper is designed to provide versatile services in a variety of chemogenomics, drug repurposing, polypharmacology, novel bioactive compounds identification and scaffold hopping studies.

AB - ChemMapper is an online platform to predict polypharmacology effect and mode of action for small molecules based on 3D similarity computation. ChemMapper collects >350 000 chemical structures with bioactivities and associated target annotations (as well as >3 000 000 non-annotated compounds for virtual screening). Taking the user-provided chemical structure as the query, the top most similar compounds in terms of 3D similarity are returned with associated pharmacology annotations. ChemMapper is designed to provide versatile services in a variety of chemogenomics, drug repurposing, polypharmacology, novel bioactive compounds identification and scaffold hopping studies.

UR - https://www.scopus.com/pages/publications/84880191567

U2 - 10.1093/bioinformatics/btt270

DO - 10.1093/bioinformatics/btt270

M3 - 文章

C2 - 23712658

AN - SCOPUS:84880191567

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SP - 1827

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JO - Bioinformatics

JF - Bioinformatics

IS - 14

ER -

ChemMapper: A versatile web server for exploring pharmacology and chemical structure association based on molecular 3D similarity method

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