Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design
Reagent Selector is an intranet-based tool that aids in the selection of reagents for use in combinatorial library construction. The user selects an appropriate reagent group as a query, for example, primary amines, and further refines it on the basis of various physicochemical properties, resulting...
Gespeichert in:
| Veröffentlicht in: | Journal of chemical information and modeling 2005-09, Vol.45 (5), p.1439-1446 |
|---|---|
| Hauptverfasser: | , , , , , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1446 |
|---|---|
| container_issue | 5 |
| container_start_page | 1439 |
| container_title | Journal of chemical information and modeling |
| container_volume | 45 |
| creator | Mosley, Ralph T Culberson, J. Christopher Kraker, Bryan Feuston, Bradley P Sheridan, Robert P Conway, John F Forbes, Joseph K Chakravorty, Subhas J Kearsley, Simon K |
| description | Reagent Selector is an intranet-based tool that aids in the selection of reagents for use in combinatorial library construction. The user selects an appropriate reagent group as a query, for example, primary amines, and further refines it on the basis of various physicochemical properties, resulting in a list of potential reagents. The results of this selection process are, in turn, converted into synthons: the fragments or R-groups that are to be incorporated into the combinatorial library. The Synthon Analysis interface graphically depicts the chemical properties for each synthon as a function of the topological bond distance from the scaffold attachment point. Displayed in this fashion, the user is able to visualize the property space for the universe of synthons as well as that of the synthons selected. Ultimately, the reagent list that embodies the selected synthons is made available to the user for reagent procurement. Application of the approach to a sample reagent list for a G-protein coupled receptor targeted library is described. |
| doi_str_mv | 10.1021/ci050090x |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_68611428</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>907068241</sourcerecordid><originalsourceid>FETCH-LOGICAL-a378t-6469d2111fc4f5e223b8d5ba8c85ce8e4f2d93884c8c0778426a18d3f844459b3</originalsourceid><addsrcrecordid>eNpl0c1uEzEQB_AVAtFSOPACyEICicOCv9Zrc4sClEqRqJIUerO83tngsrGDvYuannrlNXmSGiVtJTjZkn_-2zNTFM8JfkswJe-swxXGCl8-KA5JxVWpBD5_eLuvlDgonqR0gTFjStDHxQERRGJFyWHxaw5mBX5AC-jBDiG-_3P9G50l51dosfXD9-DRxJt-m1xCQ0BfXRpN764A3V48jWEDcXCQkPEtmqQsB-Q8moZ147zJmc70aOaaaOIWfYDkVv5p8agzfYJn-_WoOPv0cTn9XM6-HJ9MJ7PSsFoOpeBCtZQQ0lneVUApa2RbNUZaWVmQwDvaKiYlt9LiupacCkNkyzrJOa9Uw46K17vcTQw_R0iDXrtkoe-NhzAmLaQghFOZ4ct_4EUYYy48aUoErUmtVEZvdsjGkFKETm-iW-eqNMH67yT03SSyfbEPHJs1tPdy3_oMyh3I7YLLu3MTf2hRs7rSy9OFnh6fz78xMdfL7F_tvLHp_nP_P3wD9W-f8Q</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>216271799</pqid></control><display><type>article</type><title>Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design</title><source>MEDLINE</source><source>ACS Publications</source><creator>Mosley, Ralph T ; Culberson, J. Christopher ; Kraker, Bryan ; Feuston, Bradley P ; Sheridan, Robert P ; Conway, John F ; Forbes, Joseph K ; Chakravorty, Subhas J ; Kearsley, Simon K</creator><creatorcontrib>Mosley, Ralph T ; Culberson, J. Christopher ; Kraker, Bryan ; Feuston, Bradley P ; Sheridan, Robert P ; Conway, John F ; Forbes, Joseph K ; Chakravorty, Subhas J ; Kearsley, Simon K</creatorcontrib><description>Reagent Selector is an intranet-based tool that aids in the selection of reagents for use in combinatorial library construction. The user selects an appropriate reagent group as a query, for example, primary amines, and further refines it on the basis of various physicochemical properties, resulting in a list of potential reagents. The results of this selection process are, in turn, converted into synthons: the fragments or R-groups that are to be incorporated into the combinatorial library. The Synthon Analysis interface graphically depicts the chemical properties for each synthon as a function of the topological bond distance from the scaffold attachment point. Displayed in this fashion, the user is able to visualize the property space for the universe of synthons as well as that of the synthons selected. Ultimately, the reagent list that embodies the selected synthons is made available to the user for reagent procurement. Application of the approach to a sample reagent list for a G-protein coupled receptor targeted library is described.</description><identifier>ISSN: 1549-9596</identifier><identifier>EISSN: 1549-960X</identifier><identifier>DOI: 10.1021/ci050090x</identifier><identifier>PMID: 16180921</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Chemical bonds ; Combinatorial Chemistry Techniques ; Combinatorics ; Indicators and Reagents ; Molecular structure ; Proteins ; Receptors, G-Protein-Coupled - metabolism</subject><ispartof>Journal of chemical information and modeling, 2005-09, Vol.45 (5), p.1439-1446</ispartof><rights>Copyright © 2005 American Chemical Society</rights><rights>Copyright American Chemical Society Sep/Oct 2005</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a378t-6469d2111fc4f5e223b8d5ba8c85ce8e4f2d93884c8c0778426a18d3f844459b3</citedby><cites>FETCH-LOGICAL-a378t-6469d2111fc4f5e223b8d5ba8c85ce8e4f2d93884c8c0778426a18d3f844459b3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ci050090x$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ci050090x$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>315,781,785,2766,27080,27928,27929,56742,56792</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16180921$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Mosley, Ralph T</creatorcontrib><creatorcontrib>Culberson, J. Christopher</creatorcontrib><creatorcontrib>Kraker, Bryan</creatorcontrib><creatorcontrib>Feuston, Bradley P</creatorcontrib><creatorcontrib>Sheridan, Robert P</creatorcontrib><creatorcontrib>Conway, John F</creatorcontrib><creatorcontrib>Forbes, Joseph K</creatorcontrib><creatorcontrib>Chakravorty, Subhas J</creatorcontrib><creatorcontrib>Kearsley, Simon K</creatorcontrib><title>Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design</title><title>Journal of chemical information and modeling</title><addtitle>J. Chem. Inf. Model</addtitle><description>Reagent Selector is an intranet-based tool that aids in the selection of reagents for use in combinatorial library construction. The user selects an appropriate reagent group as a query, for example, primary amines, and further refines it on the basis of various physicochemical properties, resulting in a list of potential reagents. The results of this selection process are, in turn, converted into synthons: the fragments or R-groups that are to be incorporated into the combinatorial library. The Synthon Analysis interface graphically depicts the chemical properties for each synthon as a function of the topological bond distance from the scaffold attachment point. Displayed in this fashion, the user is able to visualize the property space for the universe of synthons as well as that of the synthons selected. Ultimately, the reagent list that embodies the selected synthons is made available to the user for reagent procurement. Application of the approach to a sample reagent list for a G-protein coupled receptor targeted library is described.</description><subject>Chemical bonds</subject><subject>Combinatorial Chemistry Techniques</subject><subject>Combinatorics</subject><subject>Indicators and Reagents</subject><subject>Molecular structure</subject><subject>Proteins</subject><subject>Receptors, G-Protein-Coupled - metabolism</subject><issn>1549-9596</issn><issn>1549-960X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpl0c1uEzEQB_AVAtFSOPACyEICicOCv9Zrc4sClEqRqJIUerO83tngsrGDvYuannrlNXmSGiVtJTjZkn_-2zNTFM8JfkswJe-swxXGCl8-KA5JxVWpBD5_eLuvlDgonqR0gTFjStDHxQERRGJFyWHxaw5mBX5AC-jBDiG-_3P9G50l51dosfXD9-DRxJt-m1xCQ0BfXRpN764A3V48jWEDcXCQkPEtmqQsB-Q8moZ147zJmc70aOaaaOIWfYDkVv5p8agzfYJn-_WoOPv0cTn9XM6-HJ9MJ7PSsFoOpeBCtZQQ0lneVUApa2RbNUZaWVmQwDvaKiYlt9LiupacCkNkyzrJOa9Uw46K17vcTQw_R0iDXrtkoe-NhzAmLaQghFOZ4ct_4EUYYy48aUoErUmtVEZvdsjGkFKETm-iW-eqNMH67yT03SSyfbEPHJs1tPdy3_oMyh3I7YLLu3MTf2hRs7rSy9OFnh6fz78xMdfL7F_tvLHp_nP_P3wD9W-f8Q</recordid><startdate>20050901</startdate><enddate>20050901</enddate><creator>Mosley, Ralph T</creator><creator>Culberson, J. Christopher</creator><creator>Kraker, Bryan</creator><creator>Feuston, Bradley P</creator><creator>Sheridan, Robert P</creator><creator>Conway, John F</creator><creator>Forbes, Joseph K</creator><creator>Chakravorty, Subhas J</creator><creator>Kearsley, Simon K</creator><general>American Chemical Society</general><scope>BSCLL</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>7SC</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>7X8</scope></search><sort><creationdate>20050901</creationdate><title>Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design</title><author>Mosley, Ralph T ; Culberson, J. Christopher ; Kraker, Bryan ; Feuston, Bradley P ; Sheridan, Robert P ; Conway, John F ; Forbes, Joseph K ; Chakravorty, Subhas J ; Kearsley, Simon K</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a378t-6469d2111fc4f5e223b8d5ba8c85ce8e4f2d93884c8c0778426a18d3f844459b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Chemical bonds</topic><topic>Combinatorial Chemistry Techniques</topic><topic>Combinatorics</topic><topic>Indicators and Reagents</topic><topic>Molecular structure</topic><topic>Proteins</topic><topic>Receptors, G-Protein-Coupled - metabolism</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mosley, Ralph T</creatorcontrib><creatorcontrib>Culberson, J. Christopher</creatorcontrib><creatorcontrib>Kraker, Bryan</creatorcontrib><creatorcontrib>Feuston, Bradley P</creatorcontrib><creatorcontrib>Sheridan, Robert P</creatorcontrib><creatorcontrib>Conway, John F</creatorcontrib><creatorcontrib>Forbes, Joseph K</creatorcontrib><creatorcontrib>Chakravorty, Subhas J</creatorcontrib><creatorcontrib>Kearsley, Simon K</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of chemical information and modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mosley, Ralph T</au><au>Culberson, J. Christopher</au><au>Kraker, Bryan</au><au>Feuston, Bradley P</au><au>Sheridan, Robert P</au><au>Conway, John F</au><au>Forbes, Joseph K</au><au>Chakravorty, Subhas J</au><au>Kearsley, Simon K</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design</atitle><jtitle>Journal of chemical information and modeling</jtitle><addtitle>J. Chem. Inf. Model</addtitle><date>2005-09-01</date><risdate>2005</risdate><volume>45</volume><issue>5</issue><spage>1439</spage><epage>1446</epage><pages>1439-1446</pages><issn>1549-9596</issn><eissn>1549-960X</eissn><abstract>Reagent Selector is an intranet-based tool that aids in the selection of reagents for use in combinatorial library construction. The user selects an appropriate reagent group as a query, for example, primary amines, and further refines it on the basis of various physicochemical properties, resulting in a list of potential reagents. The results of this selection process are, in turn, converted into synthons: the fragments or R-groups that are to be incorporated into the combinatorial library. The Synthon Analysis interface graphically depicts the chemical properties for each synthon as a function of the topological bond distance from the scaffold attachment point. Displayed in this fashion, the user is able to visualize the property space for the universe of synthons as well as that of the synthons selected. Ultimately, the reagent list that embodies the selected synthons is made available to the user for reagent procurement. Application of the approach to a sample reagent list for a G-protein coupled receptor targeted library is described.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>16180921</pmid><doi>10.1021/ci050090x</doi><tpages>8</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1549-9596 |
| ispartof | Journal of chemical information and modeling, 2005-09, Vol.45 (5), p.1439-1446 |
| issn | 1549-9596 1549-960X |
| language | eng |
| recordid | cdi_proquest_miscellaneous_68611428 |
| source | MEDLINE; ACS Publications |
| subjects | Chemical bonds Combinatorial Chemistry Techniques Combinatorics Indicators and Reagents Molecular structure Proteins Receptors, G-Protein-Coupled - metabolism |
| title | Reagent Selector: Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-16T13%3A59%3A48IST&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=Reagent%20Selector:%E2%80%89%20Using%20Synthon%20Analysis%20to%20Visualize%20Reagent%20Properties%20and%20Assist%20in%20Combinatorial%20Library%20Design&rft.jtitle=Journal%20of%20chemical%20information%20and%20modeling&rft.au=Mosley,%20Ralph%20T&rft.date=2005-09-01&rft.volume=45&rft.issue=5&rft.spage=1439&rft.epage=1446&rft.pages=1439-1446&rft.issn=1549-9596&rft.eissn=1549-960X&rft_id=info:doi/10.1021/ci050090x&rft_dat=%3Cproquest_cross%3E907068241%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=216271799&rft_id=info:pmid/16180921&rfr_iscdi=true |