Modeling alcohol metabolism with the DARC/CALPHI system
We present our general system for QSAR search, CALPHI (Computer-Aided Law by Hyperstructure Investigation) set up in the context of the DARC structural language. We use it to construct global, fragmentary, and topological models of the capacity of alcohols to undergo glucuronidation. The DARC/PELCO...
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| Veröffentlicht in: | Journal of medicinal chemistry 1991-03, Vol.34 (3), p.934-942 |
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| container_end_page | 942 |
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| container_issue | 3 |
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| container_title | Journal of medicinal chemistry |
| container_volume | 34 |
| creator | Mercier, Christiane Fabart, Veronique Sobel, Yves Dubois, Jacques Emile |
| description | We present our general system for QSAR search, CALPHI (Computer-Aided Law by Hyperstructure Investigation) set up in the context of the DARC structural language. We use it to construct global, fragmentary, and topological models of the capacity of alcohols to undergo glucuronidation. The DARC/PELCO model, more precisely and more significantly, explains 98% of the total variance with only three parameters, while treating the whole set of primary, secondary, and tertiary alcohols, whereas the best previously reported treatment restricted to primary alcohols, explains only 90% of the variance with two parameters. It provides an explicit and more precise interpretation of alcohol metabolism. The PELCO methodology is extended to evaluate the prediction reliability of both global and fragmentary models. PELCO leads to more predictions when comparison is made at the same level of reliability. |
| doi_str_mv | 10.1021/jm00107a010 |
| format | Article |
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Med. Chem</addtitle><description>We present our general system for QSAR search, CALPHI (Computer-Aided Law by Hyperstructure Investigation) set up in the context of the DARC structural language. We use it to construct global, fragmentary, and topological models of the capacity of alcohols to undergo glucuronidation. The DARC/PELCO model, more precisely and more significantly, explains 98% of the total variance with only three parameters, while treating the whole set of primary, secondary, and tertiary alcohols, whereas the best previously reported treatment restricted to primary alcohols, explains only 90% of the variance with two parameters. It provides an explicit and more precise interpretation of alcohol metabolism. The PELCO methodology is extended to evaluate the prediction reliability of both global and fragmentary models. PELCO leads to more predictions when comparison is made at the same level of reliability.</description><subject>Alcohols - chemistry</subject><subject>Alcohols - metabolism</subject><subject>Animals</subject><subject>Chemistry</subject><subject>Computer Simulation</subject><subject>Exact sciences and technology</subject><subject>Glucuronates - metabolism</subject><subject>Glucuronic Acid</subject><subject>Kinetics</subject><subject>Kinetics and mechanisms</subject><subject>Models, Biological</subject><subject>Molecular Structure</subject><subject>Organic chemistry</subject><subject>Rabbits</subject><subject>Reactivity and mechanisms</subject><subject>Regression Analysis</subject><subject>Structure-Activity Relationship</subject><issn>0022-2623</issn><issn>1520-4804</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1991</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqF0M1PwjAYBvDGaBDRk2eTHYwezOTt93ZEUCDxgwiem27rZLgxXEeU_96SEeLBxDRpD88vb94-CJ1juMVAcHdRAGCQ2l0HqI05AZ8FwA5RG4AQnwhCj9GJtQsAoJjQFmoRlzDJ2kg-lYnJs-W7p_O4nJe5V5haR2We2cL7yuq5V8-NN-i99rv93uNkNPbsxtamOEVHqc6tOdu9HfT2cD_rj_zHl-HYSV8zzGqf8DRlkEoRGpAh41Gqg5QmwDmmkQg0DkG4A0YYzkVMoyTAEQkjYRgFTRLaQVfN3FVVfq6NrVWR2djkuV6acm2V-6cIcYj_hYQTyZhgDt40MK5KayuTqlWVFbraKAxq26f61afTF7ux66gwyd7uCnT55S7XNtZ5WullnNk940wSwbfb-Q3LXHnf-1hXH0pIKrmaTabqjsMAnvFQTZ2_bryOrVqU62rpSv5zwR9gsZSA</recordid><startdate>19910301</startdate><enddate>19910301</enddate><creator>Mercier, Christiane</creator><creator>Fabart, Veronique</creator><creator>Sobel, Yves</creator><creator>Dubois, Jacques Emile</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>IQODW</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>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>7X8</scope></search><sort><creationdate>19910301</creationdate><title>Modeling alcohol metabolism with the DARC/CALPHI system</title><author>Mercier, Christiane ; Fabart, Veronique ; Sobel, Yves ; Dubois, Jacques Emile</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a414t-25ff40f769e07945bfa8f3d05513b68a19060600e6e556c3bd81b29b6e430a2d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1991</creationdate><topic>Alcohols - chemistry</topic><topic>Alcohols - metabolism</topic><topic>Animals</topic><topic>Chemistry</topic><topic>Computer Simulation</topic><topic>Exact sciences and technology</topic><topic>Glucuronates - metabolism</topic><topic>Glucuronic Acid</topic><topic>Kinetics</topic><topic>Kinetics and mechanisms</topic><topic>Models, Biological</topic><topic>Molecular Structure</topic><topic>Organic chemistry</topic><topic>Rabbits</topic><topic>Reactivity and mechanisms</topic><topic>Regression Analysis</topic><topic>Structure-Activity Relationship</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mercier, Christiane</creatorcontrib><creatorcontrib>Fabart, Veronique</creatorcontrib><creatorcontrib>Sobel, Yves</creatorcontrib><creatorcontrib>Dubois, Jacques Emile</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</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>Technology 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 medicinal chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mercier, Christiane</au><au>Fabart, Veronique</au><au>Sobel, Yves</au><au>Dubois, Jacques Emile</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Modeling alcohol metabolism with the DARC/CALPHI system</atitle><jtitle>Journal of medicinal chemistry</jtitle><addtitle>J. Med. Chem</addtitle><date>1991-03-01</date><risdate>1991</risdate><volume>34</volume><issue>3</issue><spage>934</spage><epage>942</epage><pages>934-942</pages><issn>0022-2623</issn><eissn>1520-4804</eissn><coden>JMCMAR</coden><abstract>We present our general system for QSAR search, CALPHI (Computer-Aided Law by Hyperstructure Investigation) set up in the context of the DARC structural language. We use it to construct global, fragmentary, and topological models of the capacity of alcohols to undergo glucuronidation. The DARC/PELCO model, more precisely and more significantly, explains 98% of the total variance with only three parameters, while treating the whole set of primary, secondary, and tertiary alcohols, whereas the best previously reported treatment restricted to primary alcohols, explains only 90% of the variance with two parameters. It provides an explicit and more precise interpretation of alcohol metabolism. The PELCO methodology is extended to evaluate the prediction reliability of both global and fragmentary models. PELCO leads to more predictions when comparison is made at the same level of reliability.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>2002474</pmid><doi>10.1021/jm00107a010</doi><tpages>9</tpages></addata></record> |
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| ispartof | Journal of medicinal chemistry, 1991-03, Vol.34 (3), p.934-942 |
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| language | eng |
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| source | MEDLINE; ACS Publications |
| subjects | Alcohols - chemistry Alcohols - metabolism Animals Chemistry Computer Simulation Exact sciences and technology Glucuronates - metabolism Glucuronic Acid Kinetics Kinetics and mechanisms Models, Biological Molecular Structure Organic chemistry Rabbits Reactivity and mechanisms Regression Analysis Structure-Activity Relationship |
| title | Modeling alcohol metabolism with the DARC/CALPHI system |
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