{"id":"https://openalex.org/W3096561213","doi":"https://doi.org/10.1093/bioinformatics/btaa921","title":"GraphDTA: predicting drug\u2013target binding affinity with graph neural networks","display_name":"GraphDTA: predicting drug\u2013target binding affinity with graph neural networks","publication_year":2020,"publication_date":"2020-10-15","ids":{"openalex":"https://openalex.org/W3096561213","doi":"https://doi.org/10.1093/bioinformatics/btaa921","mag":"3096561213","pmid":"https://pubmed.ncbi.nlm.nih.gov/33119053"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btaa921","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btaa921","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","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/A5100705489","display_name":"Thin Nguyen","orcid":"https://orcid.org/0000-0003-3467-8963"},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":true,"raw_author_name":"Thin Nguyen","raw_affiliation_strings":["Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001539129","display_name":"Hang Le","orcid":null},"institutions":[{"id":"https://openalex.org/I12450925","display_name":"Nha Trang University","ror":"https://ror.org/047van922","country_code":"VN","type":"education","lineage":["https://openalex.org/I12450925"]}],"countries":["VN"],"is_corresponding":false,"raw_author_name":"Hang Le","raw_affiliation_strings":["Faculty of Information Technology, Nha Trang University , Nha Trang, Khanh Hoa, Viet Nam"],"affiliations":[{"raw_affiliation_string":"Faculty of Information Technology, Nha Trang University , Nha Trang, Khanh Hoa, Viet Nam","institution_ids":["https://openalex.org/I12450925"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100780236","display_name":"Thomas P. Quinn","orcid":"https://orcid.org/0000-0003-0286-6329"},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Thomas P Quinn","raw_affiliation_strings":["Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100764745","display_name":"Tri Minh Nguyen","orcid":"https://orcid.org/0000-0002-9045-8589"},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Tri Nguyen","raw_affiliation_strings":["Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia","institution_ids":["https://openalex.org/I149704539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035846381","display_name":"Thuc Duy Le","orcid":"https://orcid.org/0000-0002-9732-4313"},"institutions":[{"id":"https://openalex.org/I170239107","display_name":"University of South Australia","ror":"https://ror.org/01p93h210","country_code":"AU","type":"education","lineage":["https://openalex.org/I170239107"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Thuc Duy Le","raw_affiliation_strings":["School of Information Technology and Mathematical Sciences, University of South Australia , Adelaide, SA, 5095, Australia"],"affiliations":[{"raw_affiliation_string":"School of Information Technology and Mathematical Sciences, University of South Australia , Adelaide, SA, 5095, Australia","institution_ids":["https://openalex.org/I170239107"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045540854","display_name":"Svetha Venkatesh","orcid":"https://orcid.org/0000-0001-8675-6631"},"institutions":[{"id":"https://openalex.org/I149704539","display_name":"Deakin University","ror":"https://ror.org/02czsnj07","country_code":"AU","type":"education","lineage":["https://openalex.org/I149704539"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Svetha Venkatesh","raw_affiliation_strings":["Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia"],"affiliations":[{"raw_affiliation_string":"Applied Artificial Intelligence Institute, Deakin University , Geelong, VIC, 3216, Australia","institution_ids":["https://openalex.org/I149704539"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5100705489"],"corresponding_institution_ids":["https://openalex.org/I149704539"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":null,"fwci":54.0487,"has_fulltext":false,"cited_by_count":1078,"citation_normalized_percentile":{"value":0.99926869,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"37","issue":"8","first_page":"1140","last_page":"1147"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9840999841690063,"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/T11440","display_name":"Click Chemistry and Applications","score":0.9757000207901001,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7757742404937744},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.6884968280792236},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6052217483520508},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5858163237571716},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.5842077136039734},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.5480216145515442},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5297970175743103},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.512481689453125},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.48236221075057983},{"id":"https://openalex.org/keywords/source-code","display_name":"Source code","score":0.46742933988571167},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.44346392154693604},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.43289411067962646},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4208199381828308},{"id":"https://openalex.org/keywords/scripting-language","display_name":"Scripting language","score":0.41538766026496887},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.395415723323822},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.18607857823371887},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.16169825196266174},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.10006168484687805},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.07960116863250732}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7757742404937744},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.6884968280792236},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6052217483520508},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5858163237571716},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.5842077136039734},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.5480216145515442},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5297970175743103},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.512481689453125},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.48236221075057983},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.46742933988571167},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.44346392154693604},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.43289411067962646},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4208199381828308},{"id":"https://openalex.org/C61423126","wikidata":"https://www.wikidata.org/wiki/Q187432","display_name":"Scripting language","level":2,"score":0.41538766026496887},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.395415723323822},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.18607857823371887},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.16169825196266174},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.10006168484687805},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.07960116863250732},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1093/bioinformatics/btaa921","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btaa921","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:33119053","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33119053","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":"Bioinformatics (Oxford, England)","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1521626043","https://openalex.org/W1975147762","https://openalex.org/W1985270532","https://openalex.org/W1989129581","https://openalex.org/W2030205108","https://openalex.org/W2035585923","https://openalex.org/W2036931580","https://openalex.org/W2061904114","https://openalex.org/W2062941476","https://openalex.org/W2086286404","https://openalex.org/W2092723276","https://openalex.org/W2100811683","https://openalex.org/W2129438079","https://openalex.org/W2138072853","https://openalex.org/W2138778824","https://openalex.org/W2155744824","https://openalex.org/W2161723275","https://openalex.org/W2290847742","https://openalex.org/W2604527271","https://openalex.org/W2605952223","https://openalex.org/W2744129621","https://openalex.org/W2785947426","https://openalex.org/W2806547269","https://openalex.org/W2807704635","https://openalex.org/W2808199968","https://openalex.org/W2906755148","https://openalex.org/W2921473648","https://openalex.org/W2948035163","https://openalex.org/W2957050889","https://openalex.org/W2978484973","https://openalex.org/W2997680655","https://openalex.org/W3012652877","https://openalex.org/W3044813747","https://openalex.org/W3088070507","https://openalex.org/W3100157108","https://openalex.org/W6631087219"],"related_works":["https://openalex.org/W2807209585","https://openalex.org/W3175975129","https://openalex.org/W4291511859","https://openalex.org/W4319455836","https://openalex.org/W2558461040","https://openalex.org/W2444288055","https://openalex.org/W2474546929","https://openalex.org/W2264671791","https://openalex.org/W4206326513","https://openalex.org/W3004450058"],"abstract_inverted_index":{"Supplementary":[0],"data":[1],"are":[2],"available":[3],"at":[4],"Bioinformatics":[5],"online.":[6]},"counts_by_year":[{"year":2026,"cited_by_count":87},{"year":2025,"cited_by_count":309},{"year":2024,"cited_by_count":311},{"year":2023,"cited_by_count":202},{"year":2022,"cited_by_count":120},{"year":2021,"cited_by_count":45},{"year":2020,"cited_by_count":3}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}