systemsDock: a web server for network pharmacology-based prediction and analysis

被引：177

作者：

Hsin, Kun-Yi ^{[1
]}

Matsuoka, Yukiko ^{[2
]}

Asai, Yoshiyuki ^{[1
]}

Kamiyoshi, Kyota ^{[1
]}

Watanabe, Tokiko ^{[3
]}

Kawaoka, Yoshihiro ^{[3
,4
]}

Kitano, Hiroaki ^{[1
,2
,5
]}

机构：

[1] Okinawa Inst Sci & Technol Grad Univ, Integrated Open Syst Unit, Onna Son, Okinawa 9040412, Japan

[2] Syst Biol Inst, Minato Ku, Tokyo 1080071, Japan

[3] Univ Tokyo, Inst Med Sci, Div Virol,Dept Microbiol & Immunol, Minato Ku, Tokyo 1088639, Japan

[4] Univ Wisconsin, Sch Vet Med, Influenza Res Inst, Dept Pathobiol Sci, Madison, WI 53711 USA

[5] RIKEN Ctr Integrat Med Sci, Lab Dis Syst Modeling, Yokohama, Kanagawa 2300045, Japan

来源：

NUCLEIC ACIDS RESEARCH | 2016年 / 44卷 / W1期

基金：

日本学术振兴会;

关键词：

COMPREHENSIVE MAP; DOCKING; SOFTWARE; PLATFORM; DATABASE;

D O I：

10.1093/nar/gkw335

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

070307 [化学生物学]; 071010 [生物化学与分子生物学];

摘要：

We present systemsDock, a web server for network pharmacology-based prediction and analysis, which permits docking simulation and molecular pathway map for comprehensive characterization of ligand selectivity and interpretation of ligand action on a complex molecular network. It incorporates an elaborately designed scoring function for molecular docking to assess protein-ligand binding potential. For large-scale screening and ease of investigation, systemsDock has a user-friendly GUI interface for molecule preparation, parameter specification and result inspection. Ligand binding potentials against individual proteins can be directly displayed on an uploaded molecular interaction map, allowing users to systemically investigate network-dependent effects of a drug or drug candidate. A case study is given to demonstrate how systemsDock can be used to discover a test compound's multi-target activity. systemsDock is freely accessible at http://systemsdock.unit.oist.jp/.

引用

页码：W507 / W513

页数：7

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