ChemMapper: a Versatile Web Server for Exploring Pharmacology and Chemical Structure Association Based on Molecular 3D Similarity Method

Overview

Journal Bioinformatics

Publisher Oxford University Press

Specialty Biology

Date 2013 May 29

PMID 23712658

Citations 72

Authors

Jiayu Gong

Chaoqian Cai

Xiaofeng Liu

Xin Ku

Hualiang Jiang

Daqi Gao

Honglin Li

Affiliations

Soon will be listed here.

Abstract

Summary: 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.

Availability: http://lilab.ecust.edu.cn/chemmapper/.

Contact: xfliu@ecust.edu.cn or hlli@ecust.edu.cn

Supplementary Information: Supplementary data are available at Bioinformatics online.

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