{"id":"https://openalex.org/W3194348808","doi":"https://doi.org/10.1186/s13015-021-00197-2","title":"A novel method for inference of acyclic chemical compounds with bounded branch-height based on artificial neural networks and integer programming","display_name":"A novel method for inference of acyclic chemical compounds with bounded branch-height based on artificial neural networks and integer programming","publication_year":2021,"publication_date":"2021-08-14","ids":{"openalex":"https://openalex.org/W3194348808","doi":"https://doi.org/10.1186/s13015-021-00197-2","mag":"3194348808","pmid":"https://pubmed.ncbi.nlm.nih.gov/34391471"},"language":"en","primary_location":{"id":"doi:10.1186/s13015-021-00197-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13015-021-00197-2","pdf_url":"https://almob.biomedcentral.com/track/pdf/10.1186/s13015-021-00197-2","source":{"id":"https://openalex.org/S205663195","display_name":"Algorithms for Molecular Biology","issn_l":"1748-7188","issn":["1748-7188"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Algorithms for Molecular Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://almob.biomedcentral.com/track/pdf/10.1186/s13015-021-00197-2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5069120004","display_name":"Naveed Ahmed Azam","orcid":"https://orcid.org/0000-0002-7941-3419"},"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":"Naveed Ahmed Azam","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038066385","display_name":"Jianshen Zhu","orcid":"https://orcid.org/0000-0002-1287-9572"},"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":"Jianshen Zhu","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025317539","display_name":"Yanming Sun","orcid":"https://orcid.org/0000-0002-6309-9111"},"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":"Yanming Sun","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100328458","display_name":"Yu Shi","orcid":"https://orcid.org/0000-0003-1940-0074"},"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":"Yu Shi","raw_affiliation_strings":["Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, 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, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075053640","display_name":"Liang Zhao","orcid":"https://orcid.org/0000-0003-0869-7896"},"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":"Liang Zhao","raw_affiliation_strings":["Graduate School of Advanced Integrated Studies in Human Survivability, Kyoto University, Yoshida Nakaadachi-cho, Sakyo, Kyoto, 606-8306, Japan"],"affiliations":[{"raw_affiliation_string":"Graduate School of Advanced Integrated Studies in Human Survivability, Kyoto University, Yoshida Nakaadachi-cho, Sakyo, Kyoto, 606-8306, 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, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan. nag@amp.i.kyoto-u.ac.jp","Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan. nag@amp.i.kyoto-u.ac.jp","institution_ids":["https://openalex.org/I22299242"]},{"raw_affiliation_string":"Department of Applied Mathematics and Physics, Kyoto University, Yoshida Honmachi, Sakyo, Kyoto, 606-8501, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5016330265","display_name":"Tatsuya Akutsu","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"]},{"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":true,"raw_author_name":"Tatsuya Akutsu","raw_affiliation_strings":["Bioinformatics Center, Institute for Chemical Research, Kyoto University, Gokasho, Uji, 611-0011, Japan. takutsu@kuicr.kyoto-u.ac.jp","Bioinformatics Center, Institute for Chemical Research, Kyoto University, Gokasho, Uji, 611-0011, Japan"],"affiliations":[{"raw_affiliation_string":"Bioinformatics Center, Institute for Chemical Research, Kyoto University, Gokasho, Uji, 611-0011, Japan. takutsu@kuicr.kyoto-u.ac.jp","institution_ids":["https://openalex.org/I22299242"]},{"raw_affiliation_string":"Bioinformatics Center, Institute for Chemical Research, Kyoto University, Gokasho, Uji, 611-0011, Japan","institution_ids":["https://openalex.org/I22299242","https://openalex.org/I4399598384"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5016330265"],"corresponding_institution_ids":["https://openalex.org/I22299242","https://openalex.org/I4399598384"],"apc_list":{"value":1490,"currency":"GBP","value_usd":1827},"apc_paid":{"value":1490,"currency":"GBP","value_usd":1827},"fwci":1.3632,"has_fulltext":true,"cited_by_count":14,"citation_normalized_percentile":{"value":0.83785759,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"16","issue":"1","first_page":"18","last_page":"18"},"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.984000027179718,"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"}},{"id":"https://openalex.org/T11053","display_name":"Process Optimization and Integration","score":0.9819999933242798,"subfield":{"id":"https://openalex.org/subfields/2207","display_name":"Control and Systems Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7042576670646667},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.553225040435791},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5524802803993225},{"id":"https://openalex.org/keywords/directed-acyclic-graph","display_name":"Directed acyclic graph","score":0.5224482417106628},{"id":"https://openalex.org/keywords/bounded-function","display_name":"Bounded function","score":0.5131352543830872},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.4844813048839569},{"id":"https://openalex.org/keywords/molecular-graph","display_name":"Molecular graph","score":0.46834346652030945},{"id":"https://openalex.org/keywords/integer","display_name":"Integer (computer science)","score":0.46396079659461975},{"id":"https://openalex.org/keywords/inverse","display_name":"Inverse","score":0.4598008990287781},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4229612350463867},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.3471393287181854},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.33625292778015137},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.30833059549331665},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.26542413234710693},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.25862741470336914},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.1794610321521759},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1464255452156067}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7042576670646667},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.553225040435791},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5524802803993225},{"id":"https://openalex.org/C74197172","wikidata":"https://www.wikidata.org/wiki/Q1195339","display_name":"Directed acyclic graph","level":2,"score":0.5224482417106628},{"id":"https://openalex.org/C34388435","wikidata":"https://www.wikidata.org/wiki/Q2267362","display_name":"Bounded function","level":2,"score":0.5131352543830872},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.4844813048839569},{"id":"https://openalex.org/C2780022179","wikidata":"https://www.wikidata.org/wiki/Q1986794","display_name":"Molecular graph","level":3,"score":0.46834346652030945},{"id":"https://openalex.org/C97137487","wikidata":"https://www.wikidata.org/wiki/Q729138","display_name":"Integer (computer science)","level":2,"score":0.46396079659461975},{"id":"https://openalex.org/C207467116","wikidata":"https://www.wikidata.org/wiki/Q4385666","display_name":"Inverse","level":2,"score":0.4598008990287781},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4229612350463867},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.3471393287181854},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.33625292778015137},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.30833059549331665},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.26542413234710693},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.25862741470336914},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.1794610321521759},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1464255452156067},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","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/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13015-021-00197-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13015-021-00197-2","pdf_url":"https://almob.biomedcentral.com/track/pdf/10.1186/s13015-021-00197-2","source":{"id":"https://openalex.org/S205663195","display_name":"Algorithms for Molecular Biology","issn_l":"1748-7188","issn":["1748-7188"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Algorithms for Molecular Biology","raw_type":"journal-article"},{"id":"pmid:34391471","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34391471","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":"Algorithms for molecular biology : AMB","raw_type":null},{"id":"pmh:oai:doaj.org/article:dda59fa0f87d4a0eb2218001f3f637aa","is_oa":true,"landing_page_url":"https://doaj.org/article/dda59fa0f87d4a0eb2218001f3f637aa","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Algorithms for Molecular Biology, Vol 16, Iss 1, Pp 1-39 (2021)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:8364129","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8364129","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Algorithms Mol Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13015-021-00197-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13015-021-00197-2","pdf_url":"https://almob.biomedcentral.com/track/pdf/10.1186/s13015-021-00197-2","source":{"id":"https://openalex.org/S205663195","display_name":"Algorithms for Molecular Biology","issn_l":"1748-7188","issn":["1748-7188"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Algorithms for Molecular Biology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3459562248","display_name":null,"funder_award_id":"Grant","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G5756352865","display_name":null,"funder_award_id":"18H04113","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G7285770518","display_name":null,"funder_award_id":"#18H04113","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G7752643416","display_name":null,"funder_award_id":"Japan","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"}],"funders":[{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3194348808.pdf","grobid_xml":"https://content.openalex.org/works/W3194348808.grobid-xml"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W1570912112","https://openalex.org/W1982792699","https://openalex.org/W1992156271","https://openalex.org/W2017254234","https://openalex.org/W2032179189","https://openalex.org/W2070643689","https://openalex.org/W2077654283","https://openalex.org/W2087315554","https://openalex.org/W2133756602","https://openalex.org/W2267384021","https://openalex.org/W2529996553","https://openalex.org/W2549411284","https://openalex.org/W2578240541","https://openalex.org/W2592262780","https://openalex.org/W2592725663","https://openalex.org/W2763220183","https://openalex.org/W2948683027","https://openalex.org/W3016636888","https://openalex.org/W3016692975","https://openalex.org/W3023125360","https://openalex.org/W3024970380","https://openalex.org/W3027161112","https://openalex.org/W3083232557","https://openalex.org/W3092965201","https://openalex.org/W3097145107","https://openalex.org/W3098269892","https://openalex.org/W3192862300","https://openalex.org/W3194348808","https://openalex.org/W3199818698","https://openalex.org/W6603333110","https://openalex.org/W6609962722","https://openalex.org/W6628860521","https://openalex.org/W6725140440","https://openalex.org/W6733974131"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2042923741","https://openalex.org/W2793396277","https://openalex.org/W2506241369","https://openalex.org/W1514591088","https://openalex.org/W4312832371","https://openalex.org/W2077140561","https://openalex.org/W1999495008","https://openalex.org/W4392385419"],"abstract_inverted_index":{"Analysis":[0],"of":[1,23,113,168,176,192,218,233],"chemical":[2,44,48,103,114,169,178,213,223,242],"graphs":[3,153,244],"is":[4,31,41,71],"becoming":[5],"a":[6,29,51,75,82,94,136,177,189,200,205],"major":[7,25],"research":[8],"topic":[9],"in":[10,27,62],"computational":[11,125,219],"molecular":[12],"biology":[13],"due":[14],"to":[15,19,42,73,100,110,120,148,159,165,182],"its":[16],"potential":[17],"applications":[18],"drug":[20],"design.":[21],"One":[22],"the":[24,63,79,90,111,166,172,237],"approaches":[26],"such":[28,222],"study":[30],"inverse":[32,59],"quantitative":[33],"structure":[34,179],"activity/property":[35],"relationship":[36],"(inverse":[37],"QSAR/QSPR)":[38],"analysis,":[39],"which":[40,199],"infer":[43,101,241],"structures":[45],"from":[46],"given":[47],"activities/properties.":[49],"Recently,":[50],"novel":[52],"two-phase":[53],"framework":[54,106],"has":[55,107],"been":[56,108],"proposed":[57,238],"for":[58,146,157,212],"QSAR/QSPR,":[60],"where":[61],"first":[64],"phase":[65],"an":[66,144],"artificial":[67],"neural":[68],"network":[69],"(ANN)":[70],"used":[72,99],"construct":[74],"prediction":[76],"function.":[77],"In":[78,184],"second":[80],"phase,":[81],"mixed":[83],"integer":[84],"linear":[85],"program":[86],"(MILP)":[87],"formulated":[88],"on":[89,128,198],"trained":[91],"ANN":[92],"and":[93,204,231,250],"graph":[95,193,207],"search":[96,208],"algorithm":[97,209],"are":[98,210],"desired":[102],"structures.":[104],"The":[105,124,216],"applied":[109,164],"case":[112,167],"compounds":[115],"with":[116,130,245],"cycle":[117],"index":[118],"up":[119,147,158,181],"2":[121],"so":[122],"far.":[123],"results":[126,217],"conducted":[127],"instances":[129],"n":[131],"non-hydrogen":[132],"atoms":[133],"show":[134],"that":[135,236],"feature":[137],"vector":[138],"can":[139,154,240],"be":[140,155],"inferred":[141],"by":[142],"solving":[143],"MILP":[145,202],"[Formula:":[149,160,247],"see":[150,161,248],"text],":[151],"whereas":[152],"enumerated":[156],"text].":[162],"When":[163],"acyclic":[170,214,243],"graphs,":[171],"maximum":[173],"computable":[174],"diameter":[175,251],"was":[180],"8.":[183],"this":[185],"paper,":[186],"we":[187],"introduce":[188],"new":[190,201,206],"characterization":[191],"structure,":[194],"called":[195],"\"branch-height\"":[196],"based":[197],"formulation":[203],"designed":[211],"graphs.":[215],"experiments":[220],"using":[221],"properties":[224],"as":[225],"octanol/water":[226],"partition":[227],"coefficient,":[228],"boiling":[229],"point":[230],"heat":[232],"combustion":[234],"suggest":[235],"method":[239],"around":[246],"text]":[249],"30.":[252]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":1}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}
