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

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 elab...

Full description

Saved in:
Bibliographic Details
Published in:Nucleic acids research 2016-07, Vol.44 (W1), p.W507-W513
Main Authors: Hsin, Kun-Yi, Matsuoka, Yukiko, Asai, Yoshiyuki, Kamiyoshi, Kyota, Watanabe, Tokiko, Kawaoka, Yoshihiro, Kitano, Hiroaki
Format: Article
Language:English
Subjects:
Acids, Carbocyclic
Cyclopentanes - chemistry
Cyclopentanes - metabolism
Cyclopentanes - pharmacology
Guanidines - chemistry
Guanidines - metabolism
Guanidines - pharmacology
Humans
Influenza, Human - metabolism
Influenza, Human - virology
Internet
Ligands
Molecular Docking Simulation
Orthomyxoviridae - drug effects
Orthomyxoviridae - metabolism
Oseltamivir - chemistry
Oseltamivir - metabolism
Oseltamivir - pharmacology
Pharmacology - methods
Software
User-Computer Interface
Web Server Issue
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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/.
ISSN:0305-1048
1362-4962
DOI:10.1093/nar/gkw335