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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...
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| Published in: | Nucleic acids research 2016-07, Vol.44 (W1), p.W507-W513 |
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| Main Authors: | , , , , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c411t-91a280a2ab80c1199714f7387559b4cdfb5bcb38243b04a8f07cf931b1a743863 |
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| cites | cdi_FETCH-LOGICAL-c411t-91a280a2ab80c1199714f7387559b4cdfb5bcb38243b04a8f07cf931b1a743863 |
| container_end_page | W513 |
| container_issue | W1 |
| container_start_page | W507 |
| container_title | Nucleic acids research |
| container_volume | 44 |
| creator | Hsin, Kun-Yi Matsuoka, Yukiko Asai, Yoshiyuki Kamiyoshi, Kyota Watanabe, Tokiko Kawaoka, Yoshihiro Kitano, Hiroaki |
| description | 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/. |
| doi_str_mv | 10.1093/nar/gkw335 |
| format | article |
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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. 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Published by Oxford University Press on behalf of Nucleic Acids Research.</rights><rights>The Author(s) 2016. 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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/.</description><subject>Acids, Carbocyclic</subject><subject>Cyclopentanes - chemistry</subject><subject>Cyclopentanes - metabolism</subject><subject>Cyclopentanes - pharmacology</subject><subject>Guanidines - chemistry</subject><subject>Guanidines - metabolism</subject><subject>Guanidines - pharmacology</subject><subject>Humans</subject><subject>Influenza, Human - metabolism</subject><subject>Influenza, Human - virology</subject><subject>Internet</subject><subject>Ligands</subject><subject>Molecular Docking Simulation</subject><subject>Orthomyxoviridae - drug effects</subject><subject>Orthomyxoviridae - metabolism</subject><subject>Oseltamivir - chemistry</subject><subject>Oseltamivir - metabolism</subject><subject>Oseltamivir - pharmacology</subject><subject>Pharmacology - methods</subject><subject>Software</subject><subject>User-Computer Interface</subject><subject>Web Server Issue</subject><issn>0305-1048</issn><issn>1362-4962</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNqNkU1LAzEQhoMotn5c_AGyRxHWZjbZbuJBkPoJBT3oOUyy2Xbt7qYm25b-e1dai948DHOYh5d3eAg5A3oFVLJBg34wma0YS_dIH9gwibkcJvukTxlNY6Bc9MhRCB-UAoeUH5JekgEDJnifvIZ1aG0d7pyZXUcYrayOgvVL66PC-aix7cr5WTSfoq_RuMpN1rHGYPNo7m1emrZ0TYRN3g1W61CGE3JQYBXs6XYfk_eH-7fRUzx-eXwe3Y5jwwHaWAImgmKCWlADIGUGvMiYyNJUam7yQqfaaCYSzjTlKAqamUIy0IAZZ2LIjsnNJne-0LXNjW1aj5Wa-7JGv1YOS_X30pRTNXFLxaXIJIUu4GIb4N3nwoZW1WUwtqqwsW4RFAgqhhLSNPkPyrrMrleHXm5Q410I3ha7RkDVty3V2VIbWx18_vuHHfqjh30BgLOSIg</recordid><startdate>20160708</startdate><enddate>20160708</enddate><creator>Hsin, Kun-Yi</creator><creator>Matsuoka, Yukiko</creator><creator>Asai, Yoshiyuki</creator><creator>Kamiyoshi, Kyota</creator><creator>Watanabe, Tokiko</creator><creator>Kawaoka, Yoshihiro</creator><creator>Kitano, Hiroaki</creator><general>Oxford University Press</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7TM</scope><scope>8FD</scope><scope>FR3</scope><scope>P64</scope><scope>RC3</scope><scope>5PM</scope></search><sort><creationdate>20160708</creationdate><title>systemsDock: a web server for network pharmacology-based prediction and analysis</title><author>Hsin, Kun-Yi ; 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| identifier | ISSN: 0305-1048 |
| ispartof | Nucleic acids research, 2016-07, Vol.44 (W1), p.W507-W513 |
| issn | 0305-1048 1362-4962 |
| language | eng |
| recordid | cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_4987901 |
| source | Oxford University Press Open Access; PubMed Central |
| 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 |
| title | systemsDock: a web server for network pharmacology-based prediction and analysis |
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