{"id":"https://openalex.org/W4226098493","doi":"https://doi.org/10.1093/bib/bbac162","title":"Improved drug\u2013target interaction prediction with intermolecular graph transformer","display_name":"Improved drug\u2013target interaction prediction with intermolecular graph transformer","publication_year":2022,"publication_date":"2022-04-14","ids":{"openalex":"https://openalex.org/W4226098493","doi":"https://doi.org/10.1093/bib/bbac162","pmid":"https://pubmed.ncbi.nlm.nih.gov/35514186"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbac162","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbac162","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"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":"Briefings in 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/A5100406631","display_name":"Siyuan Liu","orcid":"https://orcid.org/0000-0002-6002-3779"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]},{"id":"https://openalex.org/I4210092257","display_name":"China Guangzhou Analysis and Testing Center","ror":"https://ror.org/00d6bjs95","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210092257"]},{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Siyuan Liu","raw_affiliation_strings":["Guangdong Key Laboratory of Big Data Analysis and Processing , Guangzhou, 510006, China","Microsoft Research Asia , Beijing, 100080, China","School of Computer Science and Engineering , Sun Yat-sen University, Guangzhou, 510006, China"],"affiliations":[{"raw_affiliation_string":"Guangdong Key Laboratory of Big Data Analysis and Processing , Guangzhou, 510006, China","institution_ids":["https://openalex.org/I4210092257"]},{"raw_affiliation_string":"Microsoft Research Asia , Beijing, 100080, China","institution_ids":["https://openalex.org/I4210113369"]},{"raw_affiliation_string":"School of Computer Science and Engineering , Sun Yat-sen University, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100706501","display_name":"Yusong Wang","orcid":"https://orcid.org/0009-0002-6668-3230"},"institutions":[{"id":"https://openalex.org/I87445476","display_name":"Xi'an Jiaotong University","ror":"https://ror.org/017zhmm22","country_code":"CN","type":"education","lineage":["https://openalex.org/I87445476"]},{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yusong Wang","raw_affiliation_strings":["Institute of Artificial Intelligence and Robotics , Xi\u2019an Jiaotong University, Xi\u2019an, 710049, China","Microsoft Research Asia , Beijing, 100080, China"],"affiliations":[{"raw_affiliation_string":"Institute of Artificial Intelligence and Robotics , Xi\u2019an Jiaotong University, Xi\u2019an, 710049, China","institution_ids":["https://openalex.org/I87445476"]},{"raw_affiliation_string":"Microsoft Research Asia , Beijing, 100080, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101936817","display_name":"Yifan Deng","orcid":"https://orcid.org/0000-0002-0077-9718"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yifan Deng","raw_affiliation_strings":["Microsoft Research Asia , Beijing, 100080, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research Asia , Beijing, 100080, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100745388","display_name":"Liang He","orcid":"https://orcid.org/0000-0002-6394-8531"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]},{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liang He","raw_affiliation_strings":["Microsoft Research Asia , Beijing, 100080, China","School of Computer Science , Fudan University, Shanghai, 200433, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research Asia , Beijing, 100080, China","institution_ids":["https://openalex.org/I4210113369"]},{"raw_affiliation_string":"School of Computer Science , Fudan University, Shanghai, 200433, China","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101518422","display_name":"Bin Shao","orcid":"https://orcid.org/0000-0002-9790-5687"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bin Shao","raw_affiliation_strings":["Microsoft Research Asia , Beijing, 100080, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research Asia , Beijing, 100080, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101847664","display_name":"Jian Yin","orcid":"https://orcid.org/0000-0001-7832-7482"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]},{"id":"https://openalex.org/I4210092257","display_name":"China Guangzhou Analysis and Testing Center","ror":"https://ror.org/00d6bjs95","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210092257"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jian Yin","raw_affiliation_strings":["Guangdong Key Laboratory of Big Data Analysis and Processing , Guangzhou, 510006, China","School of Computer Science and Engineering , Sun Yat-sen University, Guangzhou, 510006, China"],"affiliations":[{"raw_affiliation_string":"Guangdong Key Laboratory of Big Data Analysis and Processing , Guangzhou, 510006, China","institution_ids":["https://openalex.org/I4210092257"]},{"raw_affiliation_string":"School of Computer Science and Engineering , Sun Yat-sen University, Guangzhou, 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047405956","display_name":"Nanning Zheng","orcid":"https://orcid.org/0000-0003-1608-8257"},"institutions":[{"id":"https://openalex.org/I87445476","display_name":"Xi'an Jiaotong University","ror":"https://ror.org/017zhmm22","country_code":"CN","type":"education","lineage":["https://openalex.org/I87445476"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Nanning Zheng","raw_affiliation_strings":["Institute of Artificial Intelligence and Robotics , Xi\u2019an Jiaotong University, Xi\u2019an, 710049, China"],"affiliations":[{"raw_affiliation_string":"Institute of Artificial Intelligence and Robotics , Xi\u2019an Jiaotong University, Xi\u2019an, 710049, China","institution_ids":["https://openalex.org/I87445476"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101884287","display_name":"Tie\u2010Yan Liu","orcid":"https://orcid.org/0000-0002-0476-8020"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tie-Yan Liu","raw_affiliation_strings":["Microsoft Research Asia , Beijing, 100080, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research Asia , Beijing, 100080, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100451017","display_name":"Tong Wang","orcid":"https://orcid.org/0000-0002-9483-0050"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tong Wang","raw_affiliation_strings":["Microsoft Research Asia , Beijing, 100080, China"],"affiliations":[{"raw_affiliation_string":"Microsoft Research Asia , Beijing, 100080, China","institution_ids":["https://openalex.org/I4210113369"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5100451017"],"corresponding_institution_ids":["https://openalex.org/I4210113369"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":3.9229,"has_fulltext":false,"cited_by_count":27,"citation_normalized_percentile":{"value":0.94305455,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"23","issue":"5","first_page":null,"last_page":null},"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":0.9966999888420105,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9879000186920166,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6044127941131592},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5561105012893677},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5292885899543762},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.465481698513031},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4405658543109894},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.44018369913101196},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.41124987602233887},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.40548184514045715},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.377488911151886},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3770762085914612},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.2695891857147217},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.21658605337142944},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17526456713676453},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.16330385208129883},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12895888090133667}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6044127941131592},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5561105012893677},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5292885899543762},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.465481698513031},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4405658543109894},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.44018369913101196},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.41124987602233887},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.40548184514045715},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.377488911151886},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3770762085914612},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.2695891857147217},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.21658605337142944},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17526456713676453},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.16330385208129883},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12895888090133667},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000086382","descriptor_name":"COVID-19","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1093/bib/bbac162","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbac162","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"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":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:35514186","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35514186","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":"Briefings in bioinformatics","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7599999904632568,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G2061090765","display_name":null,"funder_award_id":"2018B010107005","funder_id":"https://openalex.org/F4320336405","funder_display_name":"Special Project for Research and Development in Key areas of Guangdong Province"},{"id":"https://openalex.org/G2428490243","display_name":null,"funder_award_id":"U1711262","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2845204914","display_name":null,"funder_award_id":"U1811261","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2937404559","display_name":null,"funder_award_id":"U2001211","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4015785278","display_name":null,"funder_award_id":"2019B1515130001","funder_id":"https://openalex.org/F4320337111","funder_display_name":"Basic and Applied Basic Research Foundation of Guangdong Province"},{"id":"https://openalex.org/G6840496190","display_name":null,"funder_award_id":"U1811264","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7660082681","display_name":null,"funder_award_id":"U1711261","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8057543385","display_name":null,"funder_award_id":"U1911203","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320336405","display_name":"Special Project for Research and Development in Key areas of Guangdong Province","ror":null},{"id":"https://openalex.org/F4320337111","display_name":"Basic and Applied Basic Research Foundation of Guangdong Province","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1964513093","https://openalex.org/W1968217711","https://openalex.org/W1968319881","https://openalex.org/W2004386051","https://openalex.org/W2028629022","https://openalex.org/W2062941476","https://openalex.org/W2118571345","https://openalex.org/W2134967712","https://openalex.org/W2140239055","https://openalex.org/W2155157373","https://openalex.org/W2214665483","https://openalex.org/W2271736303","https://openalex.org/W2583907533","https://openalex.org/W2587598315","https://openalex.org/W2605952223","https://openalex.org/W2612690371","https://openalex.org/W2744129621","https://openalex.org/W2770320302","https://openalex.org/W2785947426","https://openalex.org/W2809216727","https://openalex.org/W2887766329","https://openalex.org/W2967815638","https://openalex.org/W2969325194","https://openalex.org/W2969996838","https://openalex.org/W2978484973","https://openalex.org/W3005769002","https://openalex.org/W3008142620","https://openalex.org/W3010761615","https://openalex.org/W3015572666","https://openalex.org/W3019745511","https://openalex.org/W3093397714","https://openalex.org/W3094502228","https://openalex.org/W3177828909","https://openalex.org/W6688357764","https://openalex.org/W6736091738","https://openalex.org/W6784333009"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W3010058077","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296","https://openalex.org/W2336040088","https://openalex.org/W3130148395"],"abstract_inverted_index":{"The":[0],"identification":[1],"of":[2,48],"active":[3,135],"binding":[4,99,102,147],"drugs":[5,136],"for":[6,98],"target":[7],"proteins":[8,114],"(referred":[9],"to":[10,75,111],"as":[11],"drug-target":[12],"interaction":[13],"prediction)":[14],"is":[15],"the":[16,64,94],"key":[17],"challenge":[18],"in":[19,27],"virtual":[20],"screening,":[21],"which":[22],"plays":[23],"an":[24],"essential":[25],"role":[26],"drug":[28,122],"discovery.":[29],"Although":[30],"recent":[31],"deep":[32],"learning-based":[33],"approaches":[34,88],"achieve":[35],"better":[36],"performance":[37],"than":[38,115],"molecular":[39],"docking,":[40],"existing":[41],"models":[42],"often":[43],"neglect":[44],"topological":[45],"or":[46],"spatial":[47],"intermolecular":[49,77],"information,":[50],"hindering":[51],"prediction":[52],"performance.":[53],"We":[54],"recognize":[55],"this":[56],"problem":[57],"and":[58,91,101,106,151],"propose":[59],"a":[60,71,80],"novel":[61],"approach":[62],"called":[63],"Intermolecular":[65],"Graph":[66],"Transformer":[67],"(IGT)":[68],"that":[69,137],"employs":[70],"dedicated":[72],"attention":[73],"mechanism":[74],"model":[76],"information":[78],"with":[79,144],"three-way":[81],"Transformer-based":[82],"architecture.":[83],"IGT":[84,119],"outperforms":[85],"state-of-the-art":[86],"(SoTA)":[87],"by":[89,132,141],"9.1%":[90],"20.5%":[92],"over":[93],"second":[95],"best":[96],"option":[97],"activity":[100],"pose":[103],"prediction,":[104],"respectively,":[105],"exhibits":[107,120],"superior":[108],"generalization":[109],"ability":[110,124],"unseen":[112],"receptor":[113],"SoTA":[116],"approaches.":[117],"Furthermore,":[118],"promising":[121],"screening":[123],"against":[125],"severe":[126],"acute":[127],"respiratory":[128],"syndrome":[129],"coronavirus":[130],"2":[131],"identifying":[133],"83.1%":[134],"have":[138],"been":[139],"validated":[140],"wet-lab":[142],"experiments":[143],"near-native":[145],"predicted":[146],"poses.":[148],"Source":[149],"code":[150],"datasets":[152],"are":[153],"available":[154],"at":[155],"https://github.com/microsoft/IGT-Intermolecular-Graph-Transformer.":[156]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":11},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":4}],"updated_date":"2026-04-13T07:58:08.660418","created_date":"2025-10-10T00:00:00"}