Pubblicazione scientifica

PTS: a pharmaceutical target seeker

FILONE TECNOLOGICO	TEMA
produzione e cattura

RIASSUNTO

Abstract

Identifying protein targets for a bioactive compound is critical in drug discovery. Molecular similarity is a main approach to fish drug targets, and is based upon an axiom that similar compounds may have the same targets. The molecular structural similarity of a compound and the ligand of a known target can be gauged in topological (2D), steric (3D) or static (pharmacophoric) metric. The topologic metric is fast, but unable to represent steric and static profile of a bioactive compound. Steric and static metrics reflect the shape properties of a compound if its structure were experimentally obtained, and could be unreliable if they were based upon the putative conformation data. In this paper, we report a pharmaceutical target seeker (PTS), which searches protein targets for a bioactive compound based upon the static and steric shape comparison by comparing a compound structure against the experimental ligand structure. Especially, the crystal structures of active compounds were taken into similarity calculation and the predicted targets can be filtered according to multi activity thresholds. PTS has a pharmaceutical target database that contains approximately 250 000 ligands annotated with about 2300 protein targets. A visualization tool is provided for a user to examine the result.

Database URL: http://www.rcdd.org.cn/PTS

DATA

Data di pubblicazione: 28/12/2017

AUTORI

DING PENG
YAN XIN
LIU ZHIHONG
DU JIEWEN
DU YUNFEI
LU YUTONG
WU DI
XU YUEHUA
ZHOU HUIHAO
GU QIONG
XU JUN

ENTE DI AFFERENZA

RESEARCH CTR DRUG DISCOVERY SCHOOL OF PHARM SCIENCES SUN YAT SEN UNIV GUANGZHOU 510006 CHINA
NATL SUPERCOMPUTER CTR IN GUANGZHOU SUN YAT SEN UNIV GUANGZHOU 510006 CHINA
SCHOOL OF DATA & COMPUTER SCIENCE SUN YAT SEN UNIV GUANGZHOU 510006 CHINA

RIVISTA

Database: The Journal of Biological Databases and Curation, 2017, bax095

IMPACT FACTOR

3,420

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