{"id":"https://openalex.org/W3027161112","doi":"https://doi.org/10.1145/3386052.3386054","title":"A Method for the Inverse QSAR/QSPR Based on Artificial Neural Networks and Mixed Integer Linear Programming","display_name":"A Method for the Inverse QSAR/QSPR Based on Artificial Neural Networks and Mixed Integer Linear Programming","publication_year":2020,"publication_date":"2020-01-19","ids":{"openalex":"https://openalex.org/W3027161112","doi":"https://doi.org/10.1145/3386052.3386054","mag":"3027161112"},"language":"en","primary_location":{"id":"doi:10.1145/3386052.3386054","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3386052.3386054","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2020 10th International Conference on Bioscience, Biochemistry and Bioinformatics","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5087372151","display_name":"Rachaya Chiewvanichakorn","orcid":null},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Rachaya Chiewvanichakorn","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100334369","display_name":"Chenxi Wang","orcid":"https://orcid.org/0000-0002-1451-3101"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Chenxi Wang","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100442944","display_name":"Zhe Zhang","orcid":"https://orcid.org/0000-0001-7509-6965"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Zhe Zhang","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084691948","display_name":"Aleksandar Shurbevski","orcid":"https://orcid.org/0000-0001-9224-6929"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Aleksandar Shurbevski","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073738140","display_name":"Hiroshi Nagamochi","orcid":"https://orcid.org/0000-0002-8332-1517"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroshi Nagamochi","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Graduate School of Informatics, Kyoto University Sakyo, Kyoto, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5016330265","display_name":"Tatsuya Akutsu","orcid":"https://orcid.org/0000-0001-9763-797X"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]},{"id":"https://openalex.org/I4210088032","display_name":"Kyoto Bunkyo University","ror":"https://ror.org/0037an472","country_code":"JP","type":"education","lineage":["https://openalex.org/I4210088032"]},{"id":"https://openalex.org/I4399598384","display_name":"Kyoto University Institute for Chemical Research","ror":"https://ror.org/0349bbg69","country_code":null,"type":"facility","lineage":["https://openalex.org/I22299242","https://openalex.org/I4399598384"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tatsuya Akutsu","raw_affiliation_strings":["Bionformatics Center, Institute for Chemical Research, Kyoto University Uji, Kyoto, Japan"],"affiliations":[{"raw_affiliation_string":"Bionformatics Center, Institute for Chemical Research, Kyoto University Uji, Kyoto, Japan","institution_ids":["https://openalex.org/I4210088032","https://openalex.org/I22299242","https://openalex.org/I4399598384"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5087372151"],"corresponding_institution_ids":["https://openalex.org/I22299242"],"apc_list":null,"apc_paid":null,"fwci":1.8293,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.88564552,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":null,"issue":null,"first_page":"40","last_page":"46"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9587000012397766,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9484999775886536,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7091184854507446},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.6639211177825928},{"id":"https://openalex.org/keywords/integer","display_name":"Integer (computer science)","score":0.6119843125343323},{"id":"https://openalex.org/keywords/integer-programming","display_name":"Integer programming","score":0.5407947897911072},{"id":"https://openalex.org/keywords/linear-programming","display_name":"Linear programming","score":0.5383618474006653},{"id":"https://openalex.org/keywords/inverse","display_name":"Inverse","score":0.5165702104568481},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.48237624764442444},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.45946004986763},{"id":"https://openalex.org/keywords/boiling-point","display_name":"Boiling point","score":0.4229056239128113},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.4158935546875},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.39709925651550293},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3688294291496277},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.32630521059036255},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.298957884311676},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2232295274734497},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.14020422101020813}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7091184854507446},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.6639211177825928},{"id":"https://openalex.org/C97137487","wikidata":"https://www.wikidata.org/wiki/Q729138","display_name":"Integer (computer science)","level":2,"score":0.6119843125343323},{"id":"https://openalex.org/C56086750","wikidata":"https://www.wikidata.org/wiki/Q6042592","display_name":"Integer programming","level":2,"score":0.5407947897911072},{"id":"https://openalex.org/C41045048","wikidata":"https://www.wikidata.org/wiki/Q202843","display_name":"Linear programming","level":2,"score":0.5383618474006653},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.5165702104568481},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.48237624764442444},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.45946004986763},{"id":"https://openalex.org/C188596812","wikidata":"https://www.wikidata.org/wiki/Q1003183","display_name":"Boiling point","level":2,"score":0.4229056239128113},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.4158935546875},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.39709925651550293},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3688294291496277},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.32630521059036255},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.298957884311676},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2232295274734497},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.14020422101020813},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3386052.3386054","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3386052.3386054","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2020 10th International Conference on Bioscience, Biochemistry and Bioinformatics","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":15,"referenced_works":["https://openalex.org/W1982792699","https://openalex.org/W1992156271","https://openalex.org/W2032179189","https://openalex.org/W2059419681","https://openalex.org/W2070643689","https://openalex.org/W2087315554","https://openalex.org/W2092166254","https://openalex.org/W2267384021","https://openalex.org/W2529996553","https://openalex.org/W2549411284","https://openalex.org/W2578240541","https://openalex.org/W2592262780","https://openalex.org/W2763220183","https://openalex.org/W2948683027","https://openalex.org/W3098269892"],"related_works":["https://openalex.org/W1999138698","https://openalex.org/W1535748388","https://openalex.org/W2391192061","https://openalex.org/W2983685817","https://openalex.org/W4285278887","https://openalex.org/W2995925505","https://openalex.org/W134783735","https://openalex.org/W2365237642","https://openalex.org/W3116484972","https://openalex.org/W4232431455"],"abstract_inverted_index":{"In":[0],"this":[1],"study,":[2],"we":[3,25,134,164],"proposeanovel":[4],"method":[5,51],"for":[6,74],"the":[7,46,80,88,91,105],"inverse":[8],"QSAR/QSPR.":[9],"Given":[10,82],"a":[11,22,27,38,53,68,83,95,110,120,126,136],"set":[12,39],"of":[13,21,31,40,49,87,157],"chemical":[14,23,33,76,89,96,137,148,152],"compounds":[15,77,149],"G":[16,78],"and":[17,150,161],"their":[18],"values":[19],"a(G)":[20,73],"property,":[24,90],"define":[26],"feature":[28,41],"vector":[29,111,121],"f(G)":[30],"each":[32],"compound":[34],"G.":[35],"By":[36],"using":[37],"vectors":[42],"as":[43,125,155],"training":[44],"data,":[45],"first":[47],"phase":[48,93],"our":[50,170],"constructs":[52],"prediction":[54],"function":[55],"\u03c8":[56],"with":[57,169],"an":[58],"artifcial":[59],"neural":[60],"network":[61],"(ANN)":[62],"so":[63],"that":[64,100,141],"\u03c8(f":[65],"(G))":[66],"takes":[67],"value":[69,85],"nearly":[70],"equal":[71],"to":[72],"many":[75],"in":[79,104],"set.":[81],"target":[84],"a*":[86,103],"second":[92],"infers":[94],"structure":[97,138],"G*":[98,139],"such":[99,113,119,140,154],"a(G*)":[101],"=":[102,115,144],"following":[106],"way.":[107],"We":[108],"compute":[109],"f*":[112,122],"that\u03c8(f*)":[114],"a*,":[116],"where":[117],"finding":[118],"is":[123],"formulated":[124],"mixed":[127],"integer":[128],"linear":[129],"programming":[130],"problem":[131],"(MILP).":[132],"Finally":[133],"generate":[135],"f":[142],"(G*)":[143],"f*.":[145],"For":[146],"acyclic":[147],"some":[151,166],"properties":[153],"heat":[156],"formation,":[158],"boiling":[159],"point,":[160],"retention":[162],"time,":[163],"conducted":[165],"computational":[167],"experiments":[168],"method.":[171]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":6}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
