{"id":"https://openalex.org/W3206500648","doi":"https://doi.org/10.1093/bioinformatics/btab714","title":"Multi-instance learning of graph neural networks for aqueous pKa prediction","display_name":"Multi-instance learning of graph neural networks for aqueous pKa prediction","publication_year":2021,"publication_date":"2021-10-13","ids":{"openalex":"https://openalex.org/W3206500648","doi":"https://doi.org/10.1093/bioinformatics/btab714","mag":"3206500648","pmid":"https://pubmed.ncbi.nlm.nih.gov/34643666"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btab714","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4811","1367-4803"],"is_oa":true,"is_in_doaj":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311647","https://openalex.org/P4310311648"],"host_organization_lineage_names":["University of Oxford","Oxford University Press"],"type":"journal"},"license":null,"version":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8756178","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5018727768","display_name":"Jiacheng Xiong","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiacheng Xiong","raw_affiliation_string":"College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China","raw_affiliation_strings":["College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China","Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047036161","display_name":"Zhaojun Li","orcid":"https://orcid.org/0000-0001-6459-3667"},"institutions":[],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhaojun Li","raw_affiliation_string":"Development Department, Suzhou Alphama Biotechnology Co., Ltd, Suzhou City 215000, China","raw_affiliation_strings":["Development Department, Suzhou Alphama Biotechnology Co., Ltd, Suzhou City 215000, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039618077","display_name":"Guangchao Wang","orcid":"https://orcid.org/0000-0002-8139-0973"},"institutions":[{"id":"https://openalex.org/I4210165547","display_name":"Dezhou University","ror":"https://ror.org/05mnjs436","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210165547"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guangchao Wang","raw_affiliation_string":"College of Computer and Information Engineering, Dezhou University, Dezhou City 253023, China","raw_affiliation_strings":["College of Computer and Information Engineering, Dezhou University, Dezhou City 253023, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018206556","display_name":"Zunyun Fu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zunyun Fu","raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203. China.","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203. China."]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089956242","display_name":"Feisheng Zhong","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Feisheng Zhong","raw_affiliation_string":"College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China","raw_affiliation_strings":["College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China","Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005345630","display_name":"Tingyang Xu","orcid":"https://orcid.org/0000-0002-8487-9045"},"institutions":[{"id":"https://openalex.org/I2250653659","display_name":"Tencent (China)","ror":"https://ror.org/00hhjss72","country_code":"CN","type":"company","lineage":["https://openalex.org/I2250653659"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tingyang Xu","raw_affiliation_string":"Tencent AI Lab, Tencent, Shenzhen 518057, China","raw_affiliation_strings":["Tencent AI Lab, Tencent, Shenzhen 518057, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073567557","display_name":"Xiaomeng Liu","orcid":"https://orcid.org/0009-0007-0075-5904"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaomeng Liu","raw_affiliation_string":"College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China","raw_affiliation_strings":["College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China","Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075236011","display_name":"Ziming Huang","orcid":"https://orcid.org/0000-0003-4857-5500"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ziming Huang","raw_affiliation_string":"College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China","raw_affiliation_strings":["College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China","Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5002551693","display_name":"Xiaohong Liu","orcid":"https://orcid.org/0000-0003-3919-5733"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaohong Liu","raw_affiliation_string":"Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China; Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University, Shanghai 200031, China","raw_affiliation_strings":["Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China","Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University, Shanghai 200031, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042489382","display_name":"Kaixian Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kaixian Chen","raw_affiliation_string":"College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China","raw_affiliation_strings":["College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China","Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China"]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001392142","display_name":"Hualiang Jiang","orcid":"https://orcid.org/0000-0001-8235-0140"},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]},{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hualiang Jiang","raw_affiliation_string":"College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China; Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University , Shanghai 200031, China","raw_affiliation_strings":["College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China","Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China","Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University , Shanghai 200031, China"]},{"author_position":"last","author":{"id":"https://openalex.org/A5038253606","display_name":"Mingyue Zheng","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Mingyue Zheng","raw_affiliation_string":"College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China; Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China","raw_affiliation_strings":["College of Pharmacy, University of Chinese Academy of Sciences , Beijing 100049, China","Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203, China"]}],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5001392142","https://openalex.org/A5038253606"],"corresponding_institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366","https://openalex.org/I4210165038","https://openalex.org/I30809798","https://openalex.org/I4210112820","https://openalex.org/I19820366","https://openalex.org/I4210165038"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618,"provenance":"doaj"},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618,"provenance":"doaj"},"has_fulltext":false,"cited_by_count":18,"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"38","issue":"3","first_page":"792","last_page":"798"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Methods in Drug Discovery","score":0.9998,"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 Methods in Drug Discovery","score":0.9998,"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/T13013","display_name":"Predicting Antioxidant Activity of Phenolic Compounds","score":0.9982,"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"}},{"id":"https://openalex.org/T13180","display_name":"Principles and Applications of Green Chemistry","score":0.9954,"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":[{"keyword":"neural networks","score":0.4009},{"keyword":"graph","score":0.3646},{"keyword":"learning","score":0.3143},{"keyword":"prediction","score":0.2953},{"keyword":"multi-instance","score":0.25}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6651398},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5983005},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.59281945},{"id":"https://openalex.org/C74998103","wikidata":"https://www.wikidata.org/wiki/Q898254","display_name":"Dissociation constant","level":3,"score":0.57583237},{"id":"https://openalex.org/C22163223","wikidata":"https://www.wikidata.org/wiki/Q325519","display_name":"Acid dissociation constant","level":3,"score":0.45232946},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.4405541},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.42004865},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.39197904},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3645933},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.29076213},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.09035191},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"","qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":3,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btab714","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4811","1367-4803"],"is_oa":true,"is_in_doaj":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311647","https://openalex.org/P4310311648"],"host_organization_lineage_names":["University of Oxford","Oxford University Press"],"type":"journal"},"license":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8756178","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":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":["National Institutes of Health"],"type":"repository"},"license":null,"version":"publishedVersion","is_accepted":true,"is_published":true},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34643666","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":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":["National Institutes of Health"],"type":"repository"},"license":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":{"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8756178","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":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":["National Institutes of Health"],"type":"repository"},"license":null,"version":"publishedVersion","is_accepted":true,"is_published":true},"sustainable_development_goals":[{"score":0.46,"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9"}],"grants":[{"funder":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China","award_id":"81773634"}],"referenced_works_count":18,"referenced_works":["https://openalex.org/W2077442778","https://openalex.org/W2086806820","https://openalex.org/W2140796250","https://openalex.org/W2159887157","https://openalex.org/W2558999090","https://openalex.org/W2560886373","https://openalex.org/W2746791238","https://openalex.org/W2767891136","https://openalex.org/W2884534695","https://openalex.org/W2948035163","https://openalex.org/W2968734407","https://openalex.org/W2971045153","https://openalex.org/W2973634761","https://openalex.org/W2981873522","https://openalex.org/W3016970897","https://openalex.org/W3021400221","https://openalex.org/W3043542545","https://openalex.org/W3137551757"],"related_works":["https://openalex.org/W2026681105","https://openalex.org/W2950094274","https://openalex.org/W2002360066","https://openalex.org/W2091416880","https://openalex.org/W2590966947","https://openalex.org/W2417288391","https://openalex.org/W1988118571","https://openalex.org/W2009906913","https://openalex.org/W1983060123","https://openalex.org/W2509822752"],"ngrams_url":"https://api.openalex.org/works/W3206500648/ngrams","abstract_inverted_index":{"The":[0],"acid":[1],"dissociation":[2],"constant":[3],"(pKa)":[4],"is":[5,18,32,60,143],"a":[6,22,49,66,83,106,113,148],"critical":[7],"parameter":[8],"to":[9,131],"reflect":[10],"the":[11,27,38,45,100,120,134],"ionization":[12],"ability":[13],"of":[14,24,30,41,54,57,61,102,115],"chemical":[15,58],"compounds":[16,59,73],"and":[17,34,51,112],"widely":[19],"applied":[20],"in":[21],"variety":[23],"industries.":[25],"However,":[26],"experimental":[28],"determination":[29,40,116],"pKa":[31,55,68,77,85],"intricate":[33],"time-consuming,":[35],"especially":[36],"for":[37],"exact":[39],"micro-pKa":[42,139],"information":[43],"at":[44,155],"atomic":[46],"level.":[47],"Hence,":[48],"fast":[50],"accurate":[52],"prediction":[53,86,101],"values":[56],"broad":[62],"interest.Here,":[63],"we":[64],"compiled":[65],"large-scale":[67],"dataset":[69],"containing":[70],"16":[71],"595":[72],"with":[74,105],"17":[75],"489":[76],"values.":[78],"Based":[79],"on":[80,99,119],"this":[81],"dataset,":[82],"novel":[84],"model,":[87],"named":[88],"Graph-pKa,":[89],"was":[90,128],"established":[91],"using":[92],"graph":[93],"neural":[94],"networks.":[95],"Graph-pKa":[96,127,141],"performed":[97],"well":[98],"macro-pKa":[103,136],"values,":[104],"mean":[107],"absolute":[108],"error":[109],"around":[110,117],"0.55":[111],"coefficient":[114],"0.92":[118],"test":[121],"dataset.":[122],"Furthermore,":[123],"combining":[124],"multi-instance":[125],"learning,":[126],"also":[129],"able":[130],"automatically":[132],"deconvolute":[133],"predicted":[135],"into":[137],"discrete":[138],"values.The":[140],"model":[142],"now":[144],"freely":[145],"accessible":[146],"via":[147],"web-based":[149],"interface":[150],"(https://pka.simm.ac.cn/).Supplementary":[151],"data":[152],"are":[153],"available":[154],"Bioinformatics":[156],"online.":[157]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W3206500648","counts_by_year":[{"year":2023,"cited_by_count":14},{"year":2022,"cited_by_count":3}],"updated_date":"2024-03-18T14:49:20.868039","created_date":"2021-10-25"}