{"id":"https://openalex.org/W2517880718","doi":"https://doi.org/10.1021/acs.jcim.6b00359","title":"Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression","display_name":"Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression","publication_year":2016,"publication_date":"2016-08-26","ids":{"openalex":"https://openalex.org/W2517880718","doi":"https://doi.org/10.1021/acs.jcim.6b00359","mag":"2517880718","pmid":"https://pubmed.ncbi.nlm.nih.gov/27564682"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00359","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00359","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/A5031667486","display_name":"Dragos Horvath","orcid":"https://orcid.org/0000-0003-0173-5714"},"institutions":[{"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"],"is_corresponding":true,"raw_author_name":"Dragos Horvath","raw_affiliation_strings":["Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014604100","display_name":"Gilles Marcou","orcid":"https://orcid.org/0000-0003-1676-6708"},"institutions":[{"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"],"is_corresponding":false,"raw_author_name":"Gilles Marcou","raw_affiliation_strings":["Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"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"],"is_corresponding":false,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074372298","display_name":"Shilva Kayastha","orcid":null},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]},{"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":["DE","FR"],"is_corresponding":false,"raw_author_name":"Shilva Kayastha","raw_affiliation_strings":["Department\rof Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology\rand Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology\rand Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]},{"raw_affiliation_string":"Laboratoire\rde Chemoinformatique, UMR 7140, Universit\u00e9 de Strasbourg, 1 rue\rBlaise Pascal, Strasbourg 67000, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023019422","display_name":"Antonio de la Vega de Le\u00f3n","orcid":"https://orcid.org/0000-0003-0927-2099"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Antonio de la Vega de Le\u00f3n","raw_affiliation_strings":["Department\rof Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology\rand Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology\rand Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039926688","display_name":"J\u00fcrgen Bajorath","orcid":"https://orcid.org/0000-0002-0557-5714"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"J\u00fcrgen Bajorath","raw_affiliation_strings":["Department\rof Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology\rand Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology\rand Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5031667486"],"corresponding_institution_ids":["https://openalex.org/I68947357"],"apc_list":null,"apc_paid":null,"fwci":2.8839,"has_fulltext":false,"cited_by_count":38,"citation_normalized_percentile":{"value":0.91639248,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"56","issue":"9","first_page":"1631","last_page":"1640"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9911999702453613,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9840999841690063,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.7871164083480835},{"id":"https://openalex.org/keywords/cliff","display_name":"Cliff","score":0.6628740429878235},{"id":"https://openalex.org/keywords/regression","display_name":"Regression","score":0.5228527188301086},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5132186412811279},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5004923343658447},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.48333117365837097},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4832068681716919},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.4334696829319},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4274041950702667},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.36036044359207153},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.34859099984169006},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3249531686306},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.29320067167282104},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1855263113975525},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1228274405002594}],"concepts":[{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.7871164083480835},{"id":"https://openalex.org/C164139821","wikidata":"https://www.wikidata.org/wiki/Q107679","display_name":"Cliff","level":2,"score":0.6628740429878235},{"id":"https://openalex.org/C83546350","wikidata":"https://www.wikidata.org/wiki/Q1139051","display_name":"Regression","level":2,"score":0.5228527188301086},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5132186412811279},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5004923343658447},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.48333117365837097},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4832068681716919},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.4334696829319},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4274041950702667},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.36036044359207153},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.34859099984169006},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3249531686306},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.29320067167282104},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1855263113975525},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1228274405002594},{"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},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004347","descriptor_name":"Drug Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004347","descriptor_name":"Drug Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004347","descriptor_name":"Drug Interactions","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":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.6b00359","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00359","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:27564682","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27564682","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-03150653v1","is_oa":false,"landing_page_url":"https://hal.science/hal-03150653","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, 2016, 56 (9), pp.1631-1640. ⟨10.1021/acs.jcim.6b00359⟩","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7400000095367432,"id":"https://metadata.un.org/sdg/14","display_name":"Life below water"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W1604938182","https://openalex.org/W1859431441","https://openalex.org/W1972035983","https://openalex.org/W1975147762","https://openalex.org/W1990810992","https://openalex.org/W2005518172","https://openalex.org/W2009550290","https://openalex.org/W2011018037","https://openalex.org/W2027376226","https://openalex.org/W2038681934","https://openalex.org/W2039609876","https://openalex.org/W2047603685","https://openalex.org/W2052922662","https://openalex.org/W2053345793","https://openalex.org/W2058455284","https://openalex.org/W2072582769","https://openalex.org/W2096729078","https://openalex.org/W2096864392","https://openalex.org/W2104742871","https://openalex.org/W2105756683","https://openalex.org/W2152195021","https://openalex.org/W2153635508","https://openalex.org/W2401258374","https://openalex.org/W2410846838","https://openalex.org/W2497748342","https://openalex.org/W2911964244","https://openalex.org/W4230674625","https://openalex.org/W4240773179"],"related_works":["https://openalex.org/W4296179769","https://openalex.org/W4233990179","https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W2513124405","https://openalex.org/W2150968680","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012"],"abstract_inverted_index":{"Activity":[0],"cliffs":[1],"(ACs)":[2],"are":[3,16,119,130,145],"formed":[4],"by":[5,122],"structurally":[6],"similar":[7],"compounds":[8],"with":[9,46],"large":[10],"differences":[11,244],"in":[12,34,232],"activity.":[13],"Accordingly,":[14],"ACs":[15,27,193],"of":[17,23,72,115,134,154,162,185,217,241],"high":[18],"interest":[19],"for":[20,55,141,160,179,203],"the":[21,98,238],"exploration":[22],"structure-activity":[24],"relationships":[25],"(SARs).":[26],"reveal":[28],"small":[29,43],"chemical":[30,44,124,163],"modifications":[31],"that":[32,100,118,144],"result":[33],"profound":[35],"biological":[36,48],"effects.":[37],"The":[38,228],"ability":[39],"to":[40,67,76,84,97,169],"foresee":[41],"such":[42,101],"changes":[45],"significant":[47],"consequences":[49],"would":[50],"represent":[51,77],"a":[52,70,89,123,127,131,233],"major":[53],"advance":[54],"drug":[56],"design.":[57],"Nevertheless,":[58],"only":[59,120],"few":[60],"attempts":[61],"have":[62],"been":[63],"made":[64],"so":[65],"far":[66],"predict":[68,86],"whether":[69],"pair":[71],"analogues":[73],"is":[74],"likely":[75],"an":[78],"AC-and":[79],"even":[80],"fewer":[81],"went":[82],"further":[83],"quantitatively":[85],"how":[87],"\"deep\"":[88],"cliff":[90,221],"might":[91,94],"be.":[92],"This":[93],"be":[95],"due":[96],"fact":[99],"predictions":[102,216],"must":[103],"focus":[104],"on":[105],"compound":[106,234],"pairs.":[107],"Matched":[108],"molecular":[109],"pairs":[110,114],"(MMPs),":[111],"defined":[112],"as":[113,196,201],"structural":[116],"analogs":[117],"distinguished":[121],"modification":[125],"at":[126],"single":[128,197],"site,":[129],"preferred":[132],"representation":[133],"ACs.":[135],"Herein,":[136],"we":[137],"report":[138],"new":[139],"strategies":[140],"AC":[142,218,246],"prediction":[143],"based":[146],"upon":[147],"two":[148],"different":[149],"approaches:":[150],"(i)":[151],"condensed":[152],"graphs":[153],"reactions,":[155],"which":[156],"were":[157,166,194,230],"originally":[158],"introduced":[159],"modeling":[161,184],"reactions":[164],"and":[165,209,224],"here":[167],"adapted":[168],"encode":[170],"MMPs,":[171],"and,":[172],"(ii)":[173],"plain":[174],"descriptor":[175,198],"recombination-a":[176],"strategy":[177],"used":[178,200],"quantitative":[180],"structure-property":[181],"relationship":[182],"(QSPR)":[183],"nonadditive":[186],"mixtures":[187],"(MQSPR).":[188],"By":[189],"applying":[190],"these":[191],"concepts,":[192],"encoded":[195],"vectors":[199],"input":[202],"support":[204,210],"vector":[205,211],"machine":[206],"(SVM)":[207],"classification":[208],"regression":[212],"(SVR),":[213],"yielding":[214],"accurate":[215],"status":[219],"(i.e.,":[220],"vs":[222],"noncliff)":[223],"potency":[225,243],"differences,":[226],"respectively.":[227],"latter":[229],"predicted":[231],"order-sensitive":[235],"manner":[236],"returning":[237],"signed":[239],"value":[240],"expected":[242],"between":[245],"compounds.":[247]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2}],"updated_date":"2026-05-07T13:39:58.223016","created_date":"2025-10-10T00:00:00"}