admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/development of drugs, pesticides, food additives, consumer products, and industrial chemicals. This information is especially useful when to conduct environmental and human hazard assessm...
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| Veröffentlicht in: | Journal of chemical information and modeling 2012-11, Vol.52 (11), p.3099-3105 |
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| container_title | Journal of chemical information and modeling |
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| creator | Cheng, Feixiong Li, Weihua Zhou, Yadi Shen, Jie Wu, Zengrui Liu, Guixia Lee, Philip W Tang, Yun |
| description | Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/development of drugs, pesticides, food additives, consumer products, and industrial chemicals. This information is especially useful when to conduct environmental and human hazard assessment. The most critical rate limiting step in the chemical safety assessment workflow is the availability of high quality data. This paper describes an ADMET structure–activity relationship database, abbreviated as admetSAR. It is an open source, text and structure searchable, and continually updated database that collects, curates, and manages available ADMET-associated properties data from the published literature. In admetSAR, over 210 000 ADMET annotated data points for more than 96 000 unique compounds with 45 kinds of ADMET-associated properties, proteins, species, or organisms have been carefully curated from a large number of diverse literatures. The database provides a user-friendly interface to query a specific chemical profile, using either CAS registry number, common name, or structure similarity. In addition, the database includes 22 qualitative classification and 5 quantitative regression models with highly predictive accuracy, allowing to estimate ecological/mammalian ADMET properties for novel chemicals. AdmetSAR is accessible free of charge at http://www.admetexp.org. |
| doi_str_mv | 10.1021/ci300367a |
| format | Article |
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This information is especially useful when to conduct environmental and human hazard assessment. The most critical rate limiting step in the chemical safety assessment workflow is the availability of high quality data. This paper describes an ADMET structure–activity relationship database, abbreviated as admetSAR. It is an open source, text and structure searchable, and continually updated database that collects, curates, and manages available ADMET-associated properties data from the published literature. In admetSAR, over 210 000 ADMET annotated data points for more than 96 000 unique compounds with 45 kinds of ADMET-associated properties, proteins, species, or organisms have been carefully curated from a large number of diverse literatures. The database provides a user-friendly interface to query a specific chemical profile, using either CAS registry number, common name, or structure similarity. In addition, the database includes 22 qualitative classification and 5 quantitative regression models with highly predictive accuracy, allowing to estimate ecological/mammalian ADMET properties for novel chemicals. AdmetSAR is accessible free of charge at http://www.admetexp.org.</description><identifier>ISSN: 1549-9596</identifier><identifier>EISSN: 1549-960X</identifier><identifier>DOI: 10.1021/ci300367a</identifier><identifier>PMID: 23092397</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>Algorithms ; Animals ; Applied sciences ; Biological and medical sciences ; Chemical compounds ; Chemical, physic and infectious diseases ; Computer science; control theory; systems ; Computer systems and distributed systems. User interface ; Consumer Product Safety ; Databases, Chemical ; Exact sciences and technology ; Food Additives - chemistry ; Food Additives - pharmacokinetics ; Food Additives - toxicity ; General pharmacology ; Humans ; Information systems. Data bases ; Internet ; Logistic Models ; Medical sciences ; Memory organisation. Data processing ; Metabolism ; Occupational medicine ; Pesticides - chemistry ; Pesticides - pharmacokinetics ; Pesticides - toxicity ; Pharmaceutical technology. Pharmaceutical industry ; Pharmacology. Drug treatments ; Prescription Drugs - chemistry ; Prescription Drugs - pharmacokinetics ; Prescription Drugs - toxicity ; Proteins ; Public health. Hygiene-occupational medicine ; Regression analysis ; Software ; Structure-Activity Relationship ; Toxicity</subject><ispartof>Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.3099-3105</ispartof><rights>Copyright © 2012 American Chemical Society</rights><rights>2014 INIST-CNRS</rights><rights>Copyright American Chemical Society Nov 26, 2012</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a439t-53232618dbdb473d92b20cc7a41aa22f5a34b12ad19562dfb7e20f8ee98813913</citedby><cites>FETCH-LOGICAL-a439t-53232618dbdb473d92b20cc7a41aa22f5a34b12ad19562dfb7e20f8ee98813913</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/ci300367a$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ci300367a$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>315,782,786,2769,27085,27933,27934,56747,56797</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=26673940$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/23092397$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Cheng, Feixiong</creatorcontrib><creatorcontrib>Li, Weihua</creatorcontrib><creatorcontrib>Zhou, Yadi</creatorcontrib><creatorcontrib>Shen, Jie</creatorcontrib><creatorcontrib>Wu, Zengrui</creatorcontrib><creatorcontrib>Liu, Guixia</creatorcontrib><creatorcontrib>Lee, Philip W</creatorcontrib><creatorcontrib>Tang, Yun</creatorcontrib><title>admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties</title><title>Journal of chemical information and modeling</title><addtitle>J. Chem. Inf. Model</addtitle><description>Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/development of drugs, pesticides, food additives, consumer products, and industrial chemicals. This information is especially useful when to conduct environmental and human hazard assessment. The most critical rate limiting step in the chemical safety assessment workflow is the availability of high quality data. This paper describes an ADMET structure–activity relationship database, abbreviated as admetSAR. It is an open source, text and structure searchable, and continually updated database that collects, curates, and manages available ADMET-associated properties data from the published literature. In admetSAR, over 210 000 ADMET annotated data points for more than 96 000 unique compounds with 45 kinds of ADMET-associated properties, proteins, species, or organisms have been carefully curated from a large number of diverse literatures. The database provides a user-friendly interface to query a specific chemical profile, using either CAS registry number, common name, or structure similarity. In addition, the database includes 22 qualitative classification and 5 quantitative regression models with highly predictive accuracy, allowing to estimate ecological/mammalian ADMET properties for novel chemicals. AdmetSAR is accessible free of charge at http://www.admetexp.org.</description><subject>Algorithms</subject><subject>Animals</subject><subject>Applied sciences</subject><subject>Biological and medical sciences</subject><subject>Chemical compounds</subject><subject>Chemical, physic and infectious diseases</subject><subject>Computer science; control theory; systems</subject><subject>Computer systems and distributed systems. User interface</subject><subject>Consumer Product Safety</subject><subject>Databases, Chemical</subject><subject>Exact sciences and technology</subject><subject>Food Additives - chemistry</subject><subject>Food Additives - pharmacokinetics</subject><subject>Food Additives - toxicity</subject><subject>General pharmacology</subject><subject>Humans</subject><subject>Information systems. Data bases</subject><subject>Internet</subject><subject>Logistic Models</subject><subject>Medical sciences</subject><subject>Memory organisation. Data processing</subject><subject>Metabolism</subject><subject>Occupational medicine</subject><subject>Pesticides - chemistry</subject><subject>Pesticides - pharmacokinetics</subject><subject>Pesticides - toxicity</subject><subject>Pharmaceutical technology. Pharmaceutical industry</subject><subject>Pharmacology. Drug treatments</subject><subject>Prescription Drugs - chemistry</subject><subject>Prescription Drugs - pharmacokinetics</subject><subject>Prescription Drugs - toxicity</subject><subject>Proteins</subject><subject>Public health. Hygiene-occupational medicine</subject><subject>Regression analysis</subject><subject>Software</subject><subject>Structure-Activity Relationship</subject><subject>Toxicity</subject><issn>1549-9596</issn><issn>1549-960X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpl0MtKAzEUBuAgiq3VhS8gAXHhoprL3OJuGFsVKoqtIG6GTHJCp3QmYzIVfHtH2lrB1TmLj3P5ETql5IoSRq9VyQnhUSz3UJ-GgRiKiLztb_tQRD105P2iM1xE7BD1GCeCcRH30bvUFbTT9OUGpzizVeNgDrUvPwFP7copwLLWeOwA8MzaJTbW4dR78L6CusXW4GwOVankEqe3j6MZfna2AdeW4I_RgZFLDyebOkCv49Esux9Onu4esnQylAEX7TDkjLOIJrrQRRBzLVjBiFKxDKiUjJlQ8qCgTGoqwohpU8TAiEkARJJQLigfoPP13MbZjxX4Nl90l9fdypwyknARxkHYqcu1Us5678DkjSsr6b5ySvKfFPPfFDt7tpm4KirQv3IbWwcuNkD67nXjZK1Kv3NRFHMRkJ2Tyv-56t_Cb2dWg3E</recordid><startdate>20121126</startdate><enddate>20121126</enddate><creator>Cheng, Feixiong</creator><creator>Li, Weihua</creator><creator>Zhou, Yadi</creator><creator>Shen, Jie</creator><creator>Wu, Zengrui</creator><creator>Liu, Guixia</creator><creator>Lee, Philip W</creator><creator>Tang, Yun</creator><general>American Chemical Society</general><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>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></search><sort><creationdate>20121126</creationdate><title>admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties</title><author>Cheng, Feixiong ; Li, Weihua ; Zhou, Yadi ; Shen, Jie ; Wu, Zengrui ; Liu, Guixia ; Lee, Philip W ; Tang, Yun</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a439t-53232618dbdb473d92b20cc7a41aa22f5a34b12ad19562dfb7e20f8ee98813913</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Algorithms</topic><topic>Animals</topic><topic>Applied sciences</topic><topic>Biological and medical sciences</topic><topic>Chemical compounds</topic><topic>Chemical, physic and infectious diseases</topic><topic>Computer science; control theory; systems</topic><topic>Computer systems and distributed systems. User interface</topic><topic>Consumer Product Safety</topic><topic>Databases, Chemical</topic><topic>Exact sciences and technology</topic><topic>Food Additives - chemistry</topic><topic>Food Additives - pharmacokinetics</topic><topic>Food Additives - toxicity</topic><topic>General pharmacology</topic><topic>Humans</topic><topic>Information systems. Data bases</topic><topic>Internet</topic><topic>Logistic Models</topic><topic>Medical sciences</topic><topic>Memory organisation. Data processing</topic><topic>Metabolism</topic><topic>Occupational medicine</topic><topic>Pesticides - chemistry</topic><topic>Pesticides - pharmacokinetics</topic><topic>Pesticides - toxicity</topic><topic>Pharmaceutical technology. Pharmaceutical industry</topic><topic>Pharmacology. Drug treatments</topic><topic>Prescription Drugs - chemistry</topic><topic>Prescription Drugs - pharmacokinetics</topic><topic>Prescription Drugs - toxicity</topic><topic>Proteins</topic><topic>Public health. Hygiene-occupational medicine</topic><topic>Regression analysis</topic><topic>Software</topic><topic>Structure-Activity Relationship</topic><topic>Toxicity</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Cheng, Feixiong</creatorcontrib><creatorcontrib>Li, Weihua</creatorcontrib><creatorcontrib>Zhou, Yadi</creatorcontrib><creatorcontrib>Shen, Jie</creatorcontrib><creatorcontrib>Wu, Zengrui</creatorcontrib><creatorcontrib>Liu, Guixia</creatorcontrib><creatorcontrib>Lee, Philip W</creatorcontrib><creatorcontrib>Tang, Yun</creatorcontrib><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>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><jtitle>Journal of chemical information and modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Cheng, Feixiong</au><au>Li, Weihua</au><au>Zhou, Yadi</au><au>Shen, Jie</au><au>Wu, Zengrui</au><au>Liu, Guixia</au><au>Lee, Philip W</au><au>Tang, Yun</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties</atitle><jtitle>Journal of chemical information and modeling</jtitle><addtitle>J. Chem. Inf. Model</addtitle><date>2012-11-26</date><risdate>2012</risdate><volume>52</volume><issue>11</issue><spage>3099</spage><epage>3105</epage><pages>3099-3105</pages><issn>1549-9596</issn><eissn>1549-960X</eissn><abstract>Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/development of drugs, pesticides, food additives, consumer products, and industrial chemicals. This information is especially useful when to conduct environmental and human hazard assessment. The most critical rate limiting step in the chemical safety assessment workflow is the availability of high quality data. This paper describes an ADMET structure–activity relationship database, abbreviated as admetSAR. It is an open source, text and structure searchable, and continually updated database that collects, curates, and manages available ADMET-associated properties data from the published literature. In admetSAR, over 210 000 ADMET annotated data points for more than 96 000 unique compounds with 45 kinds of ADMET-associated properties, proteins, species, or organisms have been carefully curated from a large number of diverse literatures. The database provides a user-friendly interface to query a specific chemical profile, using either CAS registry number, common name, or structure similarity. In addition, the database includes 22 qualitative classification and 5 quantitative regression models with highly predictive accuracy, allowing to estimate ecological/mammalian ADMET properties for novel chemicals. AdmetSAR is accessible free of charge at http://www.admetexp.org.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><pmid>23092397</pmid><doi>10.1021/ci300367a</doi><tpages>7</tpages></addata></record> |
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| ispartof | Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.3099-3105 |
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| subjects | Algorithms Animals Applied sciences Biological and medical sciences Chemical compounds Chemical, physic and infectious diseases Computer science control theory systems Computer systems and distributed systems. User interface Consumer Product Safety Databases, Chemical Exact sciences and technology Food Additives - chemistry Food Additives - pharmacokinetics Food Additives - toxicity General pharmacology Humans Information systems. Data bases Internet Logistic Models Medical sciences Memory organisation. Data processing Metabolism Occupational medicine Pesticides - chemistry Pesticides - pharmacokinetics Pesticides - toxicity Pharmaceutical technology. Pharmaceutical industry Pharmacology. Drug treatments Prescription Drugs - chemistry Prescription Drugs - pharmacokinetics Prescription Drugs - toxicity Proteins Public health. Hygiene-occupational medicine Regression analysis Software Structure-Activity Relationship Toxicity |
| title | admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties |
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