EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities
We present the relational database EDULISS (EDinburgh University Ligand Selection System), which stores structural, physicochemical and pharmacophoric properties of small molecules. The database comprises a collection of over 4 million commercially available compounds from 28 different suppliers. A...
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| Veröffentlicht in: | Nucleic acids research 2011-01, Vol.39 (Database issue), p.D1042-D1048 |
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| container_end_page | D1048 |
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| container_issue | Database issue |
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| container_title | Nucleic acids research |
| container_volume | 39 |
| creator | Hsin, Kun-Yi Morgan, Hugh P Shave, Steven R Hinton, Andrew C Taylor, Paul Walkinshaw, Malcolm D |
| description | We present the relational database EDULISS (EDinburgh University Ligand Selection System), which stores structural, physicochemical and pharmacophoric properties of small molecules. The database comprises a collection of over 4 million commercially available compounds from 28 different suppliers. A user-friendly web-based interface for EDULISS (available at http://eduliss.bch.ed.ac.uk/) has been established providing a number of data-mining possibilities. For each compound a single 3D conformer is stored along with over 1600 calculated descriptor values (molecular properties). A very efficient method for unique compound recognition, especially for a large scale database, is demonstrated by making use of small subgroups of the descriptors. Many of the shape and distance descriptors are held as pre-calculated bit strings permitting fast and efficient similarity and pharmacophore searches which can be used to identify families of related compounds for biological testing. Two ligand searching applications are given to demonstrate how EDULISS can be used to extract families of molecules with selected structural and biophysical features. |
| doi_str_mv | 10.1093/nar/gkq878 |
| format | Article |
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Two ligand searching applications are given to demonstrate how EDULISS can be used to extract families of molecules with selected structural and biophysical features.</description><subject>Cyclin-Dependent Kinases - antagonists & inhibitors</subject><subject>Data Mining</subject><subject>Databases, Factual</subject><subject>Enzyme Inhibitors - chemistry</subject><subject>Pharmaceutical Preparations - chemistry</subject><subject>Protein Kinase Inhibitors - chemistry</subject><subject>Pyruvate Kinase - antagonists & inhibitors</subject><subject>Small Molecule Libraries - chemistry</subject><issn>0305-1048</issn><issn>1362-4962</issn><issn>1362-4962</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkUFv1DAQhS0EosvChR8AuSEhhdoex3E4IKG2QKWVOCx7Q7LGjrMxOHFqZ6n492TZUsGJy4xG79ObGT1CnjP6htEGzkdM5_vvN6pWD8iKgeSlaCR_SFYUaFUyKtQZeZLzN0qZYJV4TM44oxUDkCvy9epyt7nebt8WWOQBQyiHGJw9BFe0OKPB7IpbP_e_p3Lwox_3BY5tMfWYBrRx6mNyRXaYbH_ULE5ofPCzd_kpedRhyO7ZXV-T3YerLxefys3nj9cX7zelFQBzqVRH0UrJlWtdw6gVdceNkVBLi66thODMcqUURdUtjG2NFGgktqZ2yjBYk3cn3-lghkV345ww6Cn5AdNPHdHrf5XR93off2igbFlSLwav7gxSvDm4POvBZ-tCwNHFQ9ZKUlDQcPg_yTlIeqxr8vpE2hRzTq67v4dRfcxNL7npU24L_OLvD-7RP0EtwMsT0GHUuE8-692WL-dT1gBUUsAv4-mfvA</recordid><startdate>20110101</startdate><enddate>20110101</enddate><creator>Hsin, Kun-Yi</creator><creator>Morgan, Hugh P</creator><creator>Shave, Steven R</creator><creator>Hinton, Andrew C</creator><creator>Taylor, Paul</creator><creator>Walkinshaw, Malcolm D</creator><general>Oxford University Press</general><scope>FBQ</scope><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>20110101</creationdate><title>EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities</title><author>Hsin, Kun-Yi ; Morgan, Hugh P ; Shave, Steven R ; Hinton, Andrew C ; Taylor, Paul ; Walkinshaw, Malcolm D</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c433t-88f0ac6628ede910c47f2bb6376caed54421c28880a8f8edcdb64ab6adb7e8b13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Cyclin-Dependent Kinases - antagonists & inhibitors</topic><topic>Data Mining</topic><topic>Databases, Factual</topic><topic>Enzyme Inhibitors - chemistry</topic><topic>Pharmaceutical Preparations - chemistry</topic><topic>Protein Kinase Inhibitors - chemistry</topic><topic>Pyruvate Kinase - antagonists & inhibitors</topic><topic>Small Molecule Libraries - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Hsin, Kun-Yi</creatorcontrib><creatorcontrib>Morgan, Hugh P</creatorcontrib><creatorcontrib>Shave, Steven R</creatorcontrib><creatorcontrib>Hinton, Andrew C</creatorcontrib><creatorcontrib>Taylor, Paul</creatorcontrib><creatorcontrib>Walkinshaw, Malcolm D</creatorcontrib><collection>AGRIS</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Nucleic Acids Abstracts</collection><collection>Technology Research Database</collection><collection>Engineering Research Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Genetics Abstracts</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Nucleic acids research</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Hsin, Kun-Yi</au><au>Morgan, Hugh P</au><au>Shave, Steven R</au><au>Hinton, Andrew C</au><au>Taylor, Paul</au><au>Walkinshaw, Malcolm D</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities</atitle><jtitle>Nucleic acids research</jtitle><addtitle>Nucleic Acids Res</addtitle><date>2011-01-01</date><risdate>2011</risdate><volume>39</volume><issue>Database issue</issue><spage>D1042</spage><epage>D1048</epage><pages>D1042-D1048</pages><issn>0305-1048</issn><issn>1362-4962</issn><eissn>1362-4962</eissn><abstract>We present the relational database EDULISS (EDinburgh University Ligand Selection System), which stores structural, physicochemical and pharmacophoric properties of small molecules. The database comprises a collection of over 4 million commercially available compounds from 28 different suppliers. A user-friendly web-based interface for EDULISS (available at http://eduliss.bch.ed.ac.uk/) has been established providing a number of data-mining possibilities. For each compound a single 3D conformer is stored along with over 1600 calculated descriptor values (molecular properties). A very efficient method for unique compound recognition, especially for a large scale database, is demonstrated by making use of small subgroups of the descriptors. Many of the shape and distance descriptors are held as pre-calculated bit strings permitting fast and efficient similarity and pharmacophore searches which can be used to identify families of related compounds for biological testing. Two ligand searching applications are given to demonstrate how EDULISS can be used to extract families of molecules with selected structural and biophysical features.</abstract><cop>England</cop><pub>Oxford University Press</pub><pmid>21051336</pmid><doi>10.1093/nar/gkq878</doi><oa>free_for_read</oa></addata></record> |
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| ispartof | Nucleic acids research, 2011-01, Vol.39 (Database issue), p.D1042-D1048 |
| issn | 0305-1048 1362-4962 1362-4962 |
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| source | Oxford Journals Open Access Collection; MEDLINE; DOAJ Directory of Open Access Journals; PubMed Central; Free Full-Text Journals in Chemistry |
| subjects | Cyclin-Dependent Kinases - antagonists & inhibitors Data Mining Databases, Factual Enzyme Inhibitors - chemistry Pharmaceutical Preparations - chemistry Protein Kinase Inhibitors - chemistry Pyruvate Kinase - antagonists & inhibitors Small Molecule Libraries - chemistry |
| title | EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities |
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