{"id":"https://openalex.org/W2981417494","doi":"https://doi.org/10.1021/acs.jcim.9b00722","title":"Conjugated Quantitative Structure\u2013Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules","display_name":"Conjugated Quantitative Structure\u2013Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules","publication_year":2019,"publication_date":"2019-10-22","ids":{"openalex":"https://openalex.org/W2981417494","doi":"https://doi.org/10.1021/acs.jcim.9b00722","mag":"2981417494","pmid":"https://pubmed.ncbi.nlm.nih.gov/31638794"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00722","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00722","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/A5079392465","display_name":"Dmitry Zankov","orcid":"https://orcid.org/0000-0002-6201-3347"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Dmitry V. Zankov","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia"],"raw_orcid":"https://orcid.org/0000-0002-6201-3347","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058265669","display_name":"Timur Madzhidov","orcid":"https://orcid.org/0000-0002-3834-6985"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Timur I. Madzhidov","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia"],"raw_orcid":"https://orcid.org/0000-0002-3834-6985","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037472956","display_name":"Assima Rakhimbekova","orcid":"https://orcid.org/0000-0002-6820-6385"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Assima Rakhimbekova","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia"],"raw_orcid":"https://orcid.org/0000-0002-6820-6385","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052342034","display_name":"Timur Gimadiev","orcid":"https://orcid.org/0000-0001-5012-0308"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Timur R. Gimadiev","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia"],"raw_orcid":"https://orcid.org/0000-0001-5012-0308","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091636547","display_name":"Ramil Nugmanov","orcid":"https://orcid.org/0000-0002-8541-9681"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Ramil I. Nugmanov","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia"],"raw_orcid":"https://orcid.org/0000-0002-8541-9681","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076933920","display_name":"Marina A. Kazymova","orcid":"https://orcid.org/0000-0002-4111-8895"},"institutions":[{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Marina A. Kazymova","raw_affiliation_strings":["Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia"],"raw_orcid":"https://orcid.org/0000-0002-4111-8895","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090062144","display_name":"Igor I. Baskin","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I21203515","display_name":"Kazan Federal University","ror":"https://ror.org/05256ym39","country_code":"RU","type":"education","lineage":["https://openalex.org/I21203515"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Igor I. Baskin","raw_affiliation_strings":["Faculty of Physics, Moscow State University, Vorob\u2019evy gory 1, 119234 Moscow, Russia","Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","Faculty of Physics, Moscow State University, Vorob'evy gory 1, 119234 Moscow, Russia"],"raw_orcid":"https://orcid.org/0000-0003-0874-1148","affiliations":[{"raw_affiliation_string":"Faculty of Physics, Moscow State University, Vorob\u2019evy gory 1, 119234 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, Kremlyovskaya str. 18, 420008 Kazan, Russia","institution_ids":["https://openalex.org/I21203515"]},{"raw_affiliation_string":"Faculty of Physics, Moscow State University, Vorob'evy gory 1, 119234 Moscow, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I205349734","display_name":"Hokkaido University","ror":"https://ror.org/02e16g702","country_code":"JP","type":"education","lineage":["https://openalex.org/I205349734"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR","JP"],"is_corresponding":false,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10, Kita-ku, 001-0021 Sapporo, Japan","Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, 1, rue Blaise Pascal, 67000 Strasbourg, France"],"raw_orcid":"https://orcid.org/0000-0003-1886-925X","affiliations":[{"raw_affiliation_string":"Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10, Kita-ku, 001-0021 Sapporo, Japan","institution_ids":["https://openalex.org/I205349734"]},{"raw_affiliation_string":"Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, 1, rue Blaise Pascal, 67000 Strasbourg, France","institution_ids":["https://openalex.org/I68947357","https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5058265669"],"corresponding_institution_ids":["https://openalex.org/I21203515"],"apc_list":null,"apc_paid":null,"fwci":0.8087,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.7630653,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"59","issue":"11","first_page":"4569","last_page":"4576"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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":0.9986000061035156,"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/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/tautomer","display_name":"Tautomer","score":0.8651400208473206},{"id":"https://openalex.org/keywords/conjugated-system","display_name":"Conjugated system","score":0.7187669277191162},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6327605247497559},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.6086812615394592},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5913773775100708},{"id":"https://openalex.org/keywords/equilibrium-constant","display_name":"Equilibrium constant","score":0.5868341326713562},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5819429159164429},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5519720911979675},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.41893693804740906},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33747410774230957},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.28299570083618164},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.2608450651168823},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.25679725408554077},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.10578423738479614},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08160239458084106},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.059938520193099976}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.8651400208473206},{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.7187669277191162},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6327605247497559},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6086812615394592},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5913773775100708},{"id":"https://openalex.org/C10710636","wikidata":"https://www.wikidata.org/wiki/Q857809","display_name":"Equilibrium constant","level":2,"score":0.5868341326713562},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5819429159164429},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5519720911979675},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.41893693804740906},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33747410774230957},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.28299570083618164},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2608450651168823},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.25679725408554077},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.10578423738479614},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08160239458084106},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.059938520193099976},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000143","descriptor_name":"Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000143","descriptor_name":"Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000143","descriptor_name":"Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009930","descriptor_name":"Organic Chemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","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},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.9b00722","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00722","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:31638794","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31638794","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:HAL:hal-03130912v1","is_oa":false,"landing_page_url":"https://hal.science/hal-03130912","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2019, 59 (11), pp.4569-4576. &#x27E8;10.1021/acs.jcim.9b00722&#x27E9;","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8963099551","display_name":null,"funder_award_id":"19-73-10137","funder_id":"https://openalex.org/F4320324099","funder_display_name":"Russian Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320324099","display_name":"Russian Science Foundation","ror":"https://ror.org/03y2gwe85"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1972383310","https://openalex.org/W1983283443","https://openalex.org/W1990724722","https://openalex.org/W1997337674","https://openalex.org/W2016455326","https://openalex.org/W2023182702","https://openalex.org/W2029807337","https://openalex.org/W2038080389","https://openalex.org/W2040208590","https://openalex.org/W2055914734","https://openalex.org/W2059713851","https://openalex.org/W2063140507","https://openalex.org/W2064694706","https://openalex.org/W2066713304","https://openalex.org/W2069953538","https://openalex.org/W2070458281","https://openalex.org/W2076056618","https://openalex.org/W2078609648","https://openalex.org/W2104742871","https://openalex.org/W2111190386","https://openalex.org/W2154033129","https://openalex.org/W2173846480","https://openalex.org/W2209568211","https://openalex.org/W2507610300","https://openalex.org/W2788621267","https://openalex.org/W2883936389","https://openalex.org/W2900592234"],"related_works":["https://openalex.org/W2105466274","https://openalex.org/W2010636594","https://openalex.org/W4283711622","https://openalex.org/W2000027971","https://openalex.org/W2091591194","https://openalex.org/W2049273629","https://openalex.org/W1993849124","https://openalex.org/W2914268038","https://openalex.org/W2061414747","https://openalex.org/W2417721574"],"abstract_inverted_index":{"Here,":[0],"we":[1],"describe":[2],"a":[3,14,35],"concept":[4],"of":[5,38,50,53,71,100,116,148],"conjugated":[6,76,180],"models":[7,82,152,159],"for":[8,33,83,109,122,160,179],"several":[9],"properties":[10],"(activities)":[11],"linked":[12],"by":[13],"strict":[15],"mathematical":[16],"relationship.":[17],"This":[18],"relationship":[19,171],"can":[20,60],"be":[21,61],"directly":[22],"integrated":[23],"analytically":[24],"into":[25],"the":[26,48,51,54,64,67,114,126,145,156,165,168],"ridge":[27],"regression":[28],"(RR)":[29],"algorithm":[30],"or":[31],"accounted":[32],"in":[34,103,134],"special":[36],"case":[37],"\u201ctwin\u201d":[39],"neural":[40],"networks":[41],"(NN).":[42],"Developed":[43],"approaches":[44],"were":[45,87,137,141],"applied":[46],"to":[47,155],"modeling":[49,90],"logarithm":[52],"prototropic":[55],"tautomeric":[56,94],"constant":[57],"(logKT)":[58],"which":[59],"expressed":[62],"as":[63],"difference":[65],"between":[66,172],"acidity":[68,98],"constants":[69,95,99],"(pKa)":[70],"two":[72],"related":[73],"tautomers.":[74],"Both":[75],"and":[77,80,85,96,119,162,174],"individual":[78,158,183],"RR":[79],"NN":[81],"logKT":[84,161,173],"pKa":[86,175],"developed.":[88],"The":[89,139],"set":[91],"included":[92],"639":[93],"2371":[97],"organic":[101],"molecules":[102,136],"various":[104],"solvents.":[105],"A":[106],"descriptor":[107],"vector":[108],"each":[110],"reaction":[111,123,149],"resulted":[112],"from":[113],"concatenation":[115],"structural":[117],"descriptors":[118],"some":[120],"parameters":[121],"conditions.":[124],"For":[125],"former,":[127],"atom-centered":[128],"substructural":[129],"fragments":[130],"describing":[131],"acid":[132],"sites":[133],"tautomer":[135],"used.":[138],"latter":[140],"automatically":[142],"identified":[143],"using":[144],"condensed":[146],"graph":[147],"approach.":[150],"Conjugated":[151],"performed":[153],"similarly":[154],"best":[157],"pKa.":[163],"At":[164],"same":[166],"time,":[167],"physically":[169],"grounded":[170],"was":[176],"respected":[177],"only":[178],"but":[181],"not":[182],"models.":[184]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}
