{"id":"https://openalex.org/W1971327393","doi":"https://doi.org/10.1021/ci7002076","title":"ADME Evaluation in Drug Discovery. 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine","display_name":"ADME Evaluation in Drug Discovery. 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine","publication_year":2007,"publication_date":"2007-10-12","ids":{"openalex":"https://openalex.org/W1971327393","doi":"https://doi.org/10.1021/ci7002076","mag":"1971327393","pmid":"https://pubmed.ncbi.nlm.nih.gov/17929911"},"language":"en","primary_location":{"id":"doi:10.1021/ci7002076","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci7002076","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/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I4210145836","display_name":"Center for Theoretical Biological Physics","ror":"https://ror.org/04hfg7v94","country_code":"US","type":"facility","lineage":["https://openalex.org/I12912129","https://openalex.org/I181547552","https://openalex.org/I2801539370","https://openalex.org/I4210145836","https://openalex.org/I44461941","https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California at San Diego, La Jolla, California 92093","institution_ids":["https://openalex.org/I4210145836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100643054","display_name":"Junmei Wang","orcid":"https://orcid.org/0000-0002-9607-8229"},"institutions":[{"id":"https://openalex.org/I4210155419","display_name":"Center for Systems Biology","ror":"https://ror.org/05r3dyn47","country_code":"US","type":"facility","lineage":["https://openalex.org/I136199984","https://openalex.org/I4210087915","https://openalex.org/I4210155419","https://openalex.org/I48633490"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Junmei Wang","raw_affiliation_strings":["Encysive Pharmaceuticals, Inc., 7000 Fannin St., Houston, Texas 77030","The Green Center for Systems Biology"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Encysive Pharmaceuticals, Inc., 7000 Fannin St., Houston, Texas 77030","institution_ids":[]},{"raw_affiliation_string":"The Green Center for Systems Biology","institution_ids":["https://openalex.org/I4210155419"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035944985","display_name":"Youyong Li","orcid":"https://orcid.org/0000-0002-5248-2756"},"institutions":[{"id":"https://openalex.org/I122411786","display_name":"California Institute of Technology","ror":"https://ror.org/05dxps055","country_code":"US","type":"education","lineage":["https://openalex.org/I122411786"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Youyong Li","raw_affiliation_strings":["Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125","institution_ids":["https://openalex.org/I122411786"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5028525523"],"corresponding_institution_ids":["https://openalex.org/I4210145836"],"apc_list":null,"apc_paid":null,"fwci":9.3874,"has_fulltext":false,"cited_by_count":143,"citation_normalized_percentile":{"value":0.98276031,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"47","issue":"6","first_page":"2408","last_page":"2415"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"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":0.9987999796867371,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.984000027179718,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11460","display_name":"Analytical Methods in Pharmaceuticals","score":0.9567999839782715,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.9495494365692139},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.7257776856422424},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.6143149137496948},{"id":"https://openalex.org/keywords/absorption","display_name":"Absorption (acoustics)","score":0.5216489434242249},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5027244091033936},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4930066764354706},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4478941857814789},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3681294918060303},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.3611488938331604},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.33152204751968384},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.2564202845096588},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2247818112373352},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.16975051164627075},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.14347222447395325}],"concepts":[{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.9495494365692139},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7257776856422424},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.6143149137496948},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.5216489434242249},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5027244091033936},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4930066764354706},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4478941857814789},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3681294918060303},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3611488938331604},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.33152204751968384},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2564202845096588},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2247818112373352},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.16975051164627075},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.14347222447395325},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007408","descriptor_name":"Intestinal Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007408","descriptor_name":"Intestinal Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007408","descriptor_name":"Intestinal Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci7002076","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci7002076","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:17929911","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17929911","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:authors.library.caltech.edu:73931","is_oa":false,"landing_page_url":"https://authors.library.caltech.edu/73931/","pdf_url":null,"source":{"id":"https://openalex.org/S4306402161","display_name":"CaltechAUTHORS (California Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I122411786","host_organization_name":"California Institute of Technology","host_organization_lineage":["https://openalex.org/I122411786"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W180401638","https://openalex.org/W1489601464","https://openalex.org/W1965617737","https://openalex.org/W1967429776","https://openalex.org/W1974166884","https://openalex.org/W1984017257","https://openalex.org/W1992475241","https://openalex.org/W2003873735","https://openalex.org/W2007436490","https://openalex.org/W2009649574","https://openalex.org/W2011505858","https://openalex.org/W2015543341","https://openalex.org/W2024012503","https://openalex.org/W2030711777","https://openalex.org/W2033495141","https://openalex.org/W2040324575","https://openalex.org/W2055522016","https://openalex.org/W2060917067","https://openalex.org/W2078240823","https://openalex.org/W2083372859","https://openalex.org/W2102794349","https://openalex.org/W2112664428","https://openalex.org/W2113584252","https://openalex.org/W2116296021","https://openalex.org/W2119821739","https://openalex.org/W2124470932","https://openalex.org/W2135732933","https://openalex.org/W2137442330","https://openalex.org/W2139212933","https://openalex.org/W2153635508","https://openalex.org/W2157970175","https://openalex.org/W2161723120","https://openalex.org/W2164008320","https://openalex.org/W2165618135","https://openalex.org/W2168052206","https://openalex.org/W2170202887","https://openalex.org/W2177508090","https://openalex.org/W2220807183","https://openalex.org/W2413819122","https://openalex.org/W2470246832","https://openalex.org/W3175318380","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W4244023852","https://openalex.org/W4308899116","https://openalex.org/W80237960","https://openalex.org/W2169495846","https://openalex.org/W1972857466","https://openalex.org/W2088837113","https://openalex.org/W942515233","https://openalex.org/W2156868660","https://openalex.org/W1987184004","https://openalex.org/W4220992614"],"abstract_inverted_index":{"Human":[0],"intestinal":[1,285],"absorption":[2,59,286],"(HIA)":[3],"is":[4,237],"an":[5,280,288],"important":[6,115],"roadblock":[7],"in":[8,200,272,287,290],"the":[9,20,33,43,103,138,142,146,174,179,185,191,197,201,210,213,216,220,224,240,243,247,250,254],"formulation":[10],"of":[11,22,36,45,74,105,148,155,190,196,212,215,223,242,284],"new":[12],"drug":[13],"substances.":[14],"In":[15],"silico":[16,291],"models":[17,97],"for":[18,32,173,178,184,239,249],"predicting":[19],"percentage":[21],"HIA":[23],"based":[24],"on":[25,110],"calculated":[26],"molecular":[27,108,156,276],"descriptors":[28,157,277],"are":[29],"highly":[30],"needed":[31],"rapid":[34],"estimation":[35],"this":[37],"property.":[38],"Here,":[39],"we":[40],"have":[41,81,98,227],"studied":[42,114],"performance":[44,136],"a":[46,85,90,161],"support":[47],"vector":[48],"machine":[49],"(SVM)":[50],"to":[51,101,261],"classify":[52],"compounds":[53],"with":[54,274],"high":[55],"or":[56,63,66],"low":[57],"fractional":[58],"(%FA":[60],">":[61],"30%":[62],"%FA":[64],"<":[65],"=":[67],"30%).":[68],"The":[69,165,230],"analyzed":[70],"data":[71,225,235],"set":[72,88,176,204,218,226,236],"consists":[73],"578":[75],"structural":[76],"diverse":[77],"druglike":[78],"molecules,":[79],"which":[80],"been":[82,99,228],"divided":[83],"into":[84],"480-molecule":[86],"training":[87,175,217],"and":[89,123,152,182,194,219,253],"98-molecule":[91],"test":[92,203],"set.":[93],"Ten":[94],"SVM":[95,144,167],"classification":[96,135,244,264],"generated":[100],"investigate":[102],"impact":[104],"different":[106,149,153],"individual":[107],"properties":[109],"%FA.":[111],"Among":[112],"these":[113],"molecule":[116],"descriptors,":[117],"topological":[118],"polar":[119],"surface":[120],"area":[121],"(TPSA)":[122],"predicted":[124],"apparent":[125],"octanol-water":[126],"distribution":[127],"coefficient":[128],"at":[129],"pH":[130],"6.5":[131],"(logD6.5)":[132],"show":[133],"better":[134],"than":[137],"others.":[139],"To":[140],"obtain":[141],"best":[143,166],"classifier,":[145],"influences":[147],"kernel":[150],"functions":[151],"combinations":[154],"were":[158],"investigated":[159],"using":[160],"rigorous":[162],"training-validation":[163],"procedure.":[164],"classifier":[168],"can":[169,278],"give":[170],"satisfactory":[171],"predictions":[172],"(97.8%":[177],"poor-absorption":[180,192,251],"class":[181,193,199,252,256],"94.5%":[183],"good-absorption":[186,198,255],"class).":[187],"Moreover,":[188],"100%":[189],"97.8%":[195],"external":[202],"could":[205],"be":[206,258],"correctly":[207],"classified.":[208],"Finally,":[209],"influence":[211],"size":[214],"unbalanced":[221],"nature":[222],"studied.":[229],"analysis":[231],"demonstrates":[232],"that":[233,269],"large":[234],"necessary":[238],"stability":[241],"models.":[245,265],"Furthermore,":[246],"weights":[248],"should":[257],"properly":[259],"balanced":[260],"generate":[262],"unbiased":[263],"Our":[266],"work":[267],"illustrates":[268],"SVMs":[270],"used":[271],"combination":[273],"simple":[275],"provide":[279],"extremely":[281],"reliable":[282],"assessment":[283],"early":[289],"filtering":[292],"process.":[293]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":14},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":11},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":9}],"updated_date":"2026-07-15T18:14:33.161393","created_date":"2025-10-10T00:00:00"}