Characterising the geometric diversity of functional groups in chemical databases
We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of div...
Gespeichert in:
| Veröffentlicht in: | Journal of computer-aided molecular design 1995-10, Vol.9 (5), p.417-424 |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 424 |
|---|---|
| container_issue | 5 |
| container_start_page | 417 |
| container_title | Journal of computer-aided molecular design |
| container_volume | 9 |
| creator | Boyd, S M Beverley, M Norskov, L Hubbard, R E |
| description | We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of diversity. Results are described and contrasted for two commercially available databases and a combinatorial library of benzodiazepam derivatives. HookSpace highlights the main differences in molecular content of these data sets. |
| doi_str_mv | 10.1007/BF00123999 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_77827222</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>77827222</sourcerecordid><originalsourceid>FETCH-LOGICAL-c282t-28f983c25109dc916f0acf0d99e3f9170ffcdb541c5f206fd3061a877db6d3fe3</originalsourceid><addsrcrecordid>eNpF0EtLAzEUhuEgSq3VjXshKxfC6EkymUyWWqwKBREU3A2ZXNrIXGqSKfTfO9KiqwOHh2_xInRJ4JYAiLuHBQChTEp5hKaEC5blkpNjNAVJISt4_nmKzmL8ghHLAiZoUnKZEy6n6G2-VkHpZIOPvlvhtLZ4ZfvWpuA1Nn5rQ_Rph3uH3dDp5PtONXgV-mETse-wXtvW6_FlVFK1ijaeoxOnmmgvDneGPhaP7_PnbPn69DK_X2aaljRltHSyZJpyAtJoSQoHSjswUlrmJBHgnDY1z4nmjkLhDIOCqFIIUxeGOctm6Hq_uwn992BjqloftW0a1dl-iJUQJRWU0hHe7KEOfYzBumoTfKvCriJQ_far_vuN-OqwOtStNX_0EIz9ADnla50</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>77827222</pqid></control><display><type>article</type><title>Characterising the geometric diversity of functional groups in chemical databases</title><source>MEDLINE</source><source>Springer Nature - Complete Springer Journals</source><creator>Boyd, S M ; Beverley, M ; Norskov, L ; Hubbard, R E</creator><creatorcontrib>Boyd, S M ; Beverley, M ; Norskov, L ; Hubbard, R E</creatorcontrib><description>We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of diversity. Results are described and contrasted for two commercially available databases and a combinatorial library of benzodiazepam derivatives. HookSpace highlights the main differences in molecular content of these data sets.</description><identifier>ISSN: 0920-654X</identifier><identifier>EISSN: 1573-4951</identifier><identifier>DOI: 10.1007/BF00123999</identifier><identifier>PMID: 8594159</identifier><language>eng</language><publisher>Netherlands</publisher><subject>Crystallography, X-Ray ; Databases, Factual ; Diazepam - analogs & derivatives ; Diazepam - chemistry ; Drug Design ; Ligands ; Models, Molecular ; Molecular Structure ; Software</subject><ispartof>Journal of computer-aided molecular design, 1995-10, Vol.9 (5), p.417-424</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c282t-28f983c25109dc916f0acf0d99e3f9170ffcdb541c5f206fd3061a877db6d3fe3</citedby><cites>FETCH-LOGICAL-c282t-28f983c25109dc916f0acf0d99e3f9170ffcdb541c5f206fd3061a877db6d3fe3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/8594159$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Boyd, S M</creatorcontrib><creatorcontrib>Beverley, M</creatorcontrib><creatorcontrib>Norskov, L</creatorcontrib><creatorcontrib>Hubbard, R E</creatorcontrib><title>Characterising the geometric diversity of functional groups in chemical databases</title><title>Journal of computer-aided molecular design</title><addtitle>J Comput Aided Mol Des</addtitle><description>We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of diversity. Results are described and contrasted for two commercially available databases and a combinatorial library of benzodiazepam derivatives. HookSpace highlights the main differences in molecular content of these data sets.</description><subject>Crystallography, X-Ray</subject><subject>Databases, Factual</subject><subject>Diazepam - analogs & derivatives</subject><subject>Diazepam - chemistry</subject><subject>Drug Design</subject><subject>Ligands</subject><subject>Models, Molecular</subject><subject>Molecular Structure</subject><subject>Software</subject><issn>0920-654X</issn><issn>1573-4951</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1995</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpF0EtLAzEUhuEgSq3VjXshKxfC6EkymUyWWqwKBREU3A2ZXNrIXGqSKfTfO9KiqwOHh2_xInRJ4JYAiLuHBQChTEp5hKaEC5blkpNjNAVJISt4_nmKzmL8ghHLAiZoUnKZEy6n6G2-VkHpZIOPvlvhtLZ4ZfvWpuA1Nn5rQ_Rph3uH3dDp5PtONXgV-mETse-wXtvW6_FlVFK1ijaeoxOnmmgvDneGPhaP7_PnbPn69DK_X2aaljRltHSyZJpyAtJoSQoHSjswUlrmJBHgnDY1z4nmjkLhDIOCqFIIUxeGOctm6Hq_uwn992BjqloftW0a1dl-iJUQJRWU0hHe7KEOfYzBumoTfKvCriJQ_far_vuN-OqwOtStNX_0EIz9ADnla50</recordid><startdate>199510</startdate><enddate>199510</enddate><creator>Boyd, S M</creator><creator>Beverley, M</creator><creator>Norskov, L</creator><creator>Hubbard, R E</creator><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></search><sort><creationdate>199510</creationdate><title>Characterising the geometric diversity of functional groups in chemical databases</title><author>Boyd, S M ; Beverley, M ; Norskov, L ; Hubbard, R E</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c282t-28f983c25109dc916f0acf0d99e3f9170ffcdb541c5f206fd3061a877db6d3fe3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1995</creationdate><topic>Crystallography, X-Ray</topic><topic>Databases, Factual</topic><topic>Diazepam - analogs & derivatives</topic><topic>Diazepam - chemistry</topic><topic>Drug Design</topic><topic>Ligands</topic><topic>Models, Molecular</topic><topic>Molecular Structure</topic><topic>Software</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Boyd, S M</creatorcontrib><creatorcontrib>Beverley, M</creatorcontrib><creatorcontrib>Norskov, L</creatorcontrib><creatorcontrib>Hubbard, R E</creatorcontrib><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><jtitle>Journal of computer-aided molecular design</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Boyd, S M</au><au>Beverley, M</au><au>Norskov, L</au><au>Hubbard, R E</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Characterising the geometric diversity of functional groups in chemical databases</atitle><jtitle>Journal of computer-aided molecular design</jtitle><addtitle>J Comput Aided Mol Des</addtitle><date>1995-10</date><risdate>1995</risdate><volume>9</volume><issue>5</issue><spage>417</spage><epage>424</epage><pages>417-424</pages><issn>0920-654X</issn><eissn>1573-4951</eissn><abstract>We have developed a program, HookSpace, which provides a simplistic approach to assessing the diversity of molecular databases. The spatial relationship between pairs of intramolecular functional groups can be analysed in a variety of ways to provide both qualitative and quantitative measures of diversity. Results are described and contrasted for two commercially available databases and a combinatorial library of benzodiazepam derivatives. HookSpace highlights the main differences in molecular content of these data sets.</abstract><cop>Netherlands</cop><pmid>8594159</pmid><doi>10.1007/BF00123999</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0920-654X |
| ispartof | Journal of computer-aided molecular design, 1995-10, Vol.9 (5), p.417-424 |
| issn | 0920-654X 1573-4951 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_77827222 |
| source | MEDLINE; Springer Nature - Complete Springer Journals |
| subjects | Crystallography, X-Ray Databases, Factual Diazepam - analogs & derivatives Diazepam - chemistry Drug Design Ligands Models, Molecular Molecular Structure Software |
| title | Characterising the geometric diversity of functional groups in chemical databases |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-22T22%3A13%3A54IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Characterising%20the%20geometric%20diversity%20of%20functional%20groups%20in%20chemical%20databases&rft.jtitle=Journal%20of%20computer-aided%20molecular%20design&rft.au=Boyd,%20S%20M&rft.date=1995-10&rft.volume=9&rft.issue=5&rft.spage=417&rft.epage=424&rft.pages=417-424&rft.issn=0920-654X&rft.eissn=1573-4951&rft_id=info:doi/10.1007/BF00123999&rft_dat=%3Cproquest_cross%3E77827222%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=77827222&rft_id=info:pmid/8594159&rfr_iscdi=true |