{"id":"https://openalex.org/W2022283419","doi":"https://doi.org/10.1021/ci400213d","title":"Development of Dimethyl Sulfoxide Solubility Models Using 163\u2009000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions","display_name":"Development of Dimethyl Sulfoxide Solubility Models Using 163\u2009000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions","publication_year":2013,"publication_date":"2013-07-15","ids":{"openalex":"https://openalex.org/W2022283419","doi":"https://doi.org/10.1021/ci400213d","mag":"2022283419","pmid":"https://pubmed.ncbi.nlm.nih.gov/23855787"},"language":"en","primary_location":{"id":"doi:10.1021/ci400213d","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci400213d","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400213d","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","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":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400213d","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5067679577","display_name":"Igor V. Tetko","orcid":"https://orcid.org/0000-0002-6855-0012"},"institutions":[{"id":"https://openalex.org/I185163786","display_name":"King Abdulaziz University","ror":"https://ror.org/02ma4wv74","country_code":"SA","type":"education","lineage":["https://openalex.org/I185163786"]},{"id":"https://openalex.org/I3018134672","display_name":"Helmholtz Zentrum M\u00fcnchen","ror":"https://ror.org/00cfam450","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I3018134672"]}],"countries":["DE","SA"],"is_corresponding":true,"raw_author_name":"Igor V. Tetko","raw_affiliation_strings":["Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589,\rSaudi Arabia","Helmholtz Zentrum M\u00fcnchen\u2014German Research Center for Environmental Health (GmbH), Ingolst\u00e4dter\rLandstra\u00dfe 1, D-85764 Neuherberg, Germany","eADMET GmbH, Lichtenbergstra\u00dfe 8, D-85748 Garching,\rGermany","Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589,#R#Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589,\rSaudi Arabia","institution_ids":["https://openalex.org/I185163786"]},{"raw_affiliation_string":"Helmholtz Zentrum M\u00fcnchen\u2014German Research Center for Environmental Health (GmbH), Ingolst\u00e4dter\rLandstra\u00dfe 1, D-85764 Neuherberg, Germany","institution_ids":["https://openalex.org/I3018134672"]},{"raw_affiliation_string":"eADMET GmbH, Lichtenbergstra\u00dfe 8, D-85748 Garching,\rGermany","institution_ids":[]},{"raw_affiliation_string":"Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589,#R#Saudi Arabia","institution_ids":["https://openalex.org/I185163786"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021626716","display_name":"Sergii Novotarskyi","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sergii Novotarskyi","raw_affiliation_strings":["eADMET GmbH, Lichtenbergstra\u00dfe 8, D-85748 Garching,\rGermany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"eADMET GmbH, Lichtenbergstra\u00dfe 8, D-85748 Garching,\rGermany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065823886","display_name":"Iurii Sushko","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Iurii Sushko","raw_affiliation_strings":["eADMET GmbH, Lichtenbergstra\u00dfe 8, D-85748 Garching,\rGermany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"eADMET GmbH, Lichtenbergstra\u00dfe 8, D-85748 Garching,\rGermany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102024233","display_name":"Vladimir Ivanov","orcid":"https://orcid.org/0009-0002-8492-2979"},"institutions":[{"id":"https://openalex.org/I5626980","display_name":"Enamine (Ukraine)","ror":"https://ror.org/02t6zky14","country_code":"UA","type":"company","lineage":["https://openalex.org/I5626980"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Vladimir Ivanov","raw_affiliation_strings":["Enamine Ltd., 23 Alexandra Matrosova Street, 01103 Kiev, Ukraine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Enamine Ltd., 23 Alexandra Matrosova Street, 01103 Kiev, Ukraine","institution_ids":["https://openalex.org/I5626980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061205986","display_name":"A. E. PETRENKO","orcid":null},"institutions":[{"id":"https://openalex.org/I5626980","display_name":"Enamine (Ukraine)","ror":"https://ror.org/02t6zky14","country_code":"UA","type":"company","lineage":["https://openalex.org/I5626980"]}],"countries":["UA"],"is_corresponding":false,"raw_author_name":"Alexander E. Petrenko","raw_affiliation_strings":["Enamine Ltd., 23 Alexandra Matrosova Street, 01103 Kiev, Ukraine"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Enamine Ltd., 23 Alexandra Matrosova Street, 01103 Kiev, Ukraine","institution_ids":["https://openalex.org/I5626980"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055096049","display_name":"Reiner Dieden","orcid":"https://orcid.org/0000-0001-5116-1742"},"institutions":[{"id":"https://openalex.org/I85722119","display_name":"UCB Pharma (Belgium)","ror":"https://ror.org/01n029866","country_code":"BE","type":"company","lineage":["https://openalex.org/I85722119"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Reiner Dieden","raw_affiliation_strings":["UCB Pharma, Global Chemistry, Braine-l\u2019Alleud, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UCB Pharma, Global Chemistry, Braine-l\u2019Alleud, Belgium","institution_ids":["https://openalex.org/I85722119"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003715789","display_name":"Florence Lebon","orcid":null},"institutions":[{"id":"https://openalex.org/I85722119","display_name":"UCB Pharma (Belgium)","ror":"https://ror.org/01n029866","country_code":"BE","type":"company","lineage":["https://openalex.org/I85722119"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Florence Lebon","raw_affiliation_strings":["UCB Pharma, Global Chemistry, Braine-l\u2019Alleud, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UCB Pharma, Global Chemistry, Braine-l\u2019Alleud, Belgium","institution_ids":["https://openalex.org/I85722119"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111781296","display_name":"B. Mathieu","orcid":"https://orcid.org/0000-0003-2945-7429"},"institutions":[{"id":"https://openalex.org/I85722119","display_name":"UCB Pharma (Belgium)","ror":"https://ror.org/01n029866","country_code":"BE","type":"company","lineage":["https://openalex.org/I85722119"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Benoit Mathieu","raw_affiliation_strings":["UCB Pharma, Global Chemistry, Braine-l\u2019Alleud, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UCB Pharma, Global Chemistry, Braine-l\u2019Alleud, Belgium","institution_ids":["https://openalex.org/I85722119"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5067679577"],"corresponding_institution_ids":["https://openalex.org/I185163786","https://openalex.org/I3018134672"],"apc_list":null,"apc_paid":null,"fwci":5.9592,"has_fulltext":false,"cited_by_count":58,"citation_normalized_percentile":{"value":0.96437167,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"53","issue":"8","first_page":"1990","last_page":"2000"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9957000017166138,"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":0.9905999898910522,"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/dimethyl-sulfoxide","display_name":"Dimethyl sulfoxide","score":0.7135711908340454},{"id":"https://openalex.org/keywords/metric","display_name":"Metric (unit)","score":0.6054393649101257},{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.5658285617828369},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5068650841712952},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.49966955184936523},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.49122732877731323},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.48115861415863037},{"id":"https://openalex.org/keywords/enamine","display_name":"Enamine","score":0.47630178928375244},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4668603241443634},{"id":"https://openalex.org/keywords/chemometrics","display_name":"Chemometrics","score":0.4477607011795044},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.38058382272720337},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.33873987197875977},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3105512261390686},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.27388909459114075},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1850852072238922}],"concepts":[{"id":"https://openalex.org/C2778452553","wikidata":"https://www.wikidata.org/wiki/Q407927","display_name":"Dimethyl sulfoxide","level":2,"score":0.7135711908340454},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.6054393649101257},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.5658285617828369},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5068650841712952},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49966955184936523},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.49122732877731323},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.48115861415863037},{"id":"https://openalex.org/C2776378156","wikidata":"https://www.wikidata.org/wiki/Q408018","display_name":"Enamine","level":3,"score":0.47630178928375244},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4668603241443634},{"id":"https://openalex.org/C151304367","wikidata":"https://www.wikidata.org/wiki/Q910067","display_name":"Chemometrics","level":2,"score":0.4477607011795044},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.38058382272720337},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.33873987197875977},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3105512261390686},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.27388909459114075},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1850852072238922},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004121","descriptor_name":"Dimethyl Sulfoxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004121","descriptor_name":"Dimethyl Sulfoxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004121","descriptor_name":"Dimethyl Sulfoxide","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1021/ci400213d","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci400213d","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400213d","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:23855787","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23855787","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:10.1.1.772.9521","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.772.9521","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/ed/0b/ci400213d.PMC3760295.pdf","raw_type":"text"},{"id":"pmh:oai:europepmc.org:2754300","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3760295","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:opus-zb.helmholtz-muenchen.de:27475","is_oa":false,"landing_page_url":"https://push-zb.helmholtz-muenchen.de/frontdoor.php?source_opus=27475","pdf_url":null,"source":{"id":"https://openalex.org/S4377196115","display_name":"Site cant be reached","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J. Chem. Inf. Model. 53, 1990-2000 (2013)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1021/ci400213d","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci400213d","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400213d","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15","score":0.5099999904632568}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W2022283419.pdf"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W169052826","https://openalex.org/W181484868","https://openalex.org/W421463624","https://openalex.org/W1492391409","https://openalex.org/W1504991194","https://openalex.org/W1541037889","https://openalex.org/W1545231783","https://openalex.org/W1562218083","https://openalex.org/W1967711618","https://openalex.org/W1972156862","https://openalex.org/W1976917358","https://openalex.org/W1982597534","https://openalex.org/W1984591534","https://openalex.org/W1988037271","https://openalex.org/W1990399577","https://openalex.org/W1992554926","https://openalex.org/W2006587580","https://openalex.org/W2028326521","https://openalex.org/W2042278642","https://openalex.org/W2045270356","https://openalex.org/W2065509841","https://openalex.org/W2075808059","https://openalex.org/W2076498053","https://openalex.org/W2077582053","https://openalex.org/W2077736710","https://openalex.org/W2085878561","https://openalex.org/W2089578131","https://openalex.org/W2094189642","https://openalex.org/W2099538400","https://openalex.org/W2104742871","https://openalex.org/W2115758667","https://openalex.org/W2119723273","https://openalex.org/W2133990480","https://openalex.org/W2143357219","https://openalex.org/W2148797284","https://openalex.org/W2157851318","https://openalex.org/W2626108727","https://openalex.org/W2750564542","https://openalex.org/W2912934387","https://openalex.org/W4248934611"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2250140425","https://openalex.org/W2734587838","https://openalex.org/W2091018730","https://openalex.org/W2389064843","https://openalex.org/W2078736197","https://openalex.org/W2098669189","https://openalex.org/W2389272265","https://openalex.org/W2022283419"],"abstract_inverted_index":{"The":[0,26,37,62,79,94,133,148],"dimethyl":[1],"sulfoxide":[2],"(DMSO)":[3],"solubility":[4],"data":[5,28,89,157],"from":[6,43],"Enamine":[7,156],"and":[8,22,75,91],"two":[9],"UCB":[10],"pharma":[11],"compound":[12],"collections":[13],"were":[14,30,65,85,131,145],"analyzed":[15,27],"using":[16,67],"8":[17],"different":[18],"machine":[19],"learning":[20],"methods":[21,83],"12":[23],"descriptor":[24],"sets.":[25],"sets":[29,90],"highly":[31],"imbalanced":[32],"with":[33,152],"1.7-5.8%":[34],"nonsoluble":[35,107,142],"compounds.":[36],"libraries'":[38],"enrichment":[39,120],"by":[40],"soluble":[41,114,140],"molecules":[42],"the":[44,49,60,82,104,127,153],"set":[45,158],"of":[46,48,59,81,103,106,126],"10%":[47,125],"most":[50,128],"reliable":[51,129],"predictions":[52,130],"was":[53,121],"used":[54],"to":[55,138],"compare":[56],"prediction":[57],"performances":[58,80],"methods.":[61],"highest":[63],"accuracies":[64],"calculated":[66],"a":[68,100,118],"C4.5":[69],"decision":[70],"classification":[71],"tree,":[72],"random":[73],"forest,":[74],"associative":[76],"neural":[77],"networks.":[78],"developed":[84,95,151],"estimated":[86],"on":[87,98],"individual":[88],"their":[92],"combinations.":[93],"models":[96,150],"provided":[97],"average":[99],"2-fold":[101],"decrease":[102],"number":[105],"compounds":[108,111,137],"amid":[109],"all":[110],"predicted":[112],"as":[113],"in":[115,143],"DMSO.":[116],"However,":[117],"4-9-fold":[119],"observed":[122],"if":[123],"only":[124],"considered.":[132],"structural":[134],"features":[135],"influencing":[136],"be":[139],"or":[141],"DMSO":[144],"also":[146],"determined.":[147],"best":[149],"publicly":[154],"available":[155,161],"are":[159],"freely":[160],"online":[162],"at":[163],"http://ochem.eu/article/33409":[164],".":[165]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":8},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}