{"id":"https://openalex.org/W2163204906","doi":"https://doi.org/10.1021/ci900182q","title":"Multi-Assay-Based Structure\u2212Activity Relationship Models: Improving Structure\u2212Activity Relationship Models by Incorporating Activity Information from Related Targets","display_name":"Multi-Assay-Based Structure\u2212Activity Relationship Models: Improving Structure\u2212Activity Relationship Models by Incorporating Activity Information from Related Targets","publication_year":2009,"publication_date":"2009-10-20","ids":{"openalex":"https://openalex.org/W2163204906","doi":"https://doi.org/10.1021/ci900182q","mag":"2163204906","pmid":"https://pubmed.ncbi.nlm.nih.gov/19842624"},"language":"en","primary_location":{"id":"doi:10.1021/ci900182q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900182q","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5028997621","display_name":"Xia Ning","orcid":"https://orcid.org/0000-0002-6842-1165"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Xia Ning","raw_affiliation_strings":["Department of Computer Science and Computer Engineering, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, Minnesota 55455 and Department of Computer Science, George Mason University, 4400 University Drive MSN 4A5, Fairfax, Virginia 22030"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Computer Engineering, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, Minnesota 55455 and Department of Computer Science, George Mason University, 4400 University Drive MSN 4A5, Fairfax, Virginia 22030","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I162714631"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006581225","display_name":"Huzefa Rangwala","orcid":"https://orcid.org/0000-0003-0435-0035"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Huzefa Rangwala","raw_affiliation_strings":["Department of Computer Science and Computer Engineering, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, Minnesota 55455 and Department of Computer Science, George Mason University, 4400 University Drive MSN 4A5, Fairfax, Virginia 22030"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Computer Engineering, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, Minnesota 55455 and Department of Computer Science, George Mason University, 4400 University Drive MSN 4A5, Fairfax, Virginia 22030","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I162714631"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082384108","display_name":"George Karypis","orcid":"https://orcid.org/0000-0003-2753-1437"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I162714631","display_name":"George Mason University","ror":"https://ror.org/02jqj7156","country_code":"US","type":"education","lineage":["https://openalex.org/I162714631"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"George Karypis","raw_affiliation_strings":["Department of Computer Science and Computer Engineering, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, Minnesota 55455 and Department of Computer Science, George Mason University, 4400 University Drive MSN 4A5, Fairfax, Virginia 22030"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Computer Engineering, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, Minnesota 55455 and Department of Computer Science, George Mason University, 4400 University Drive MSN 4A5, Fairfax, Virginia 22030","institution_ids":["https://openalex.org/I130238516","https://openalex.org/I162714631"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5028997621"],"corresponding_institution_ids":["https://openalex.org/I130238516","https://openalex.org/I162714631"],"apc_list":null,"apc_paid":null,"fwci":5.7919,"has_fulltext":false,"cited_by_count":42,"citation_normalized_percentile":{"value":0.96618429,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"49","issue":"11","first_page":"2444","last_page":"2456"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9851999878883362,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.4947340190410614},{"id":"https://openalex.org/keywords/structure\u2013activity-relationship","display_name":"Structure\u2013activity relationship","score":0.4797971546649933},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.41152215003967285},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.403553307056427},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2567744851112366},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.20758691430091858},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1833478808403015},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.1230984628200531},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11849111318588257}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.4947340190410614},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.4797971546649933},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.41152215003967285},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.403553307056427},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2567744851112366},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.20758691430091858},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1833478808403015},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.1230984628200531},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11849111318588257}],"mesh":[{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci900182q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900182q","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:19842624","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19842624","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.562.4533","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.562.4533","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://glaros.dtc.umn.edu/gkhome/fetch/papers/masar09jcim.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5013085106","display_name":null,"funder_award_id":"RLM 008713 A","funder_id":"https://openalex.org/F4320332505","funder_display_name":"U.S. Public Health Service"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320332505","display_name":"U.S. Public Health Service","ror":"https://ror.org/05xf94514"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W590490886","https://openalex.org/W1479807131","https://openalex.org/W1519342765","https://openalex.org/W1521843029","https://openalex.org/W1541037889","https://openalex.org/W1576520375","https://openalex.org/W1581588296","https://openalex.org/W1604938182","https://openalex.org/W1630959083","https://openalex.org/W1640748652","https://openalex.org/W1988259820","https://openalex.org/W2001515828","https://openalex.org/W2006286139","https://openalex.org/W2013502943","https://openalex.org/W2017398555","https://openalex.org/W2034618876","https://openalex.org/W2038553416","https://openalex.org/W2048970449","https://openalex.org/W2049454409","https://openalex.org/W2049639992","https://openalex.org/W2059274030","https://openalex.org/W2060851522","https://openalex.org/W2064176611","https://openalex.org/W2087064593","https://openalex.org/W2093843821","https://openalex.org/W2096729078","https://openalex.org/W2097874946","https://openalex.org/W2106146301","https://openalex.org/W2108740562","https://openalex.org/W2115629999","https://openalex.org/W2118146791","https://openalex.org/W2121950477","https://openalex.org/W2123958887","https://openalex.org/W2132971529","https://openalex.org/W2133013156","https://openalex.org/W2133075481","https://openalex.org/W2133724446","https://openalex.org/W2134510195","https://openalex.org/W2136504847","https://openalex.org/W2142013909","https://openalex.org/W2143482176","https://openalex.org/W2144752499","https://openalex.org/W2148603752","https://openalex.org/W2148972970","https://openalex.org/W2154630456","https://openalex.org/W2155894387","https://openalex.org/W2156077095","https://openalex.org/W2158714788","https://openalex.org/W2165618135","https://openalex.org/W2215877771","https://openalex.org/W2321929586","https://openalex.org/W2486095760","https://openalex.org/W2951528848","https://openalex.org/W3144386677","https://openalex.org/W3209042722","https://openalex.org/W4212774754","https://openalex.org/W4239087097"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012","https://openalex.org/W1967793880","https://openalex.org/W2792066564","https://openalex.org/W1965106906"],"abstract_inverted_index":{"Structure-activity":[0],"relationship":[1],"(SAR)":[2],"models":[3,158],"are":[4,62,160],"used":[5],"to":[6,9,42,64,86,151,212],"inform":[7],"and":[8,17,69,119,138],"guide":[10],"the":[11,65,88,98,107,111,114,155,164,167,192,201,216],"iterative":[12],"optimization":[13],"of":[14,35,59,100,110,116,133,144,166,174,209],"chemical":[15],"leads,":[16],"they":[18,71,149],"play":[19],"a":[20,32,57,172,185,207],"fundamental":[21],"role":[22],"in":[23,84],"modern":[24],"drug":[25],"discovery.":[26],"In":[27],"this":[28],"paper,":[29],"we":[30,120],"present":[31],"new":[33],"class":[34],"methods":[36,54,95,146,183,218],"for":[37,96],"building":[38],"SAR":[39,90,157,203],"models,":[40],"referred":[41],"as":[43],"multi-assay":[44],"based,":[45],"that":[46,61,77,127,148,159,189,198],"utilize":[47,78],"activity":[48,79],"information":[49,80],"from":[50,81,179],"different":[51,94,123],"targets.":[52],"These":[53],"first":[55],"identify":[56],"set":[58,99,173,208],"targets":[60,83,112,210],"related":[63,101],"target":[66,168],"under":[67,169],"consideration,":[68],"then":[70],"employ":[72],"various":[73],"machine":[74,124],"learning":[75,125],"techniques":[76,126],"these":[82,145,181],"order":[85],"build":[87],"desired":[89],"model.":[91],"We":[92],"developed":[93,122],"identifying":[97],"targets,":[102,177],"which":[103],"take":[104],"into":[105],"account":[106],"primary":[108],"sequence":[109],"or":[113],"structure":[115],"their":[117],"ligands,":[118],"also":[121],"were":[128],"derived":[129],"by":[130,200,222],"using":[131],"principles":[132],"semi-supervised":[134],"learning,":[135,137],"multi-task":[136],"classifier":[139],"ensembles.":[140],"The":[141],"comprehensive":[142],"evaluation":[143],"shows":[147],"lead":[150],"considerable":[152],"improvements":[153],"over":[154],"standard":[156,202],"based":[161],"only":[162],"on":[163,191,206],"ligands":[165],"consideration.":[170],"On":[171],"117":[175],"protein":[176,214],"obtained":[178],"PubChem,":[180],"multi-assay-based":[182,217],"achieve":[184],"receiver-operating":[186],"characteristic":[187],"score":[188],"is,":[190],"average,":[193],"7.0":[194],"-7.2%":[195],"higher":[196],"than":[197],"achieved":[199],"models.":[204],"Moreover,":[205],"belonging":[211],"six":[213],"families,":[215],"outperform":[219],"chemogenomics-based":[220],"approaches":[221],"4.33%.":[223]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":7}],"updated_date":"2026-08-01T09:00:35.917206","created_date":"2025-10-10T00:00:00"}
