{"id":"https://openalex.org/W3180697184","doi":"https://doi.org/10.1093/bioinformatics/btac211","title":"Relational graph convolutional networks for predicting blood\u2013brain barrier penetration of drug molecules","display_name":"Relational graph convolutional networks for predicting blood\u2013brain barrier penetration of drug molecules","publication_year":2022,"publication_date":"2022-04-07","ids":{"openalex":"https://openalex.org/W3180697184","doi":"https://doi.org/10.1093/bioinformatics/btac211","mag":"3180697184","pmid":"https://pubmed.ncbi.nlm.nih.gov/35561199"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btac211","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btac211","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":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9113341","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101918297","display_name":"Yan Ding","orcid":"https://orcid.org/0000-0002-7485-4960"},"institutions":[{"id":"https://openalex.org/I919571938","display_name":"The University of Texas Health Science Center at Houston","ror":"https://ror.org/03gds6c39","country_code":"US","type":"education","lineage":["https://openalex.org/I919571938"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yan Ding","raw_affiliation_strings":["Center for Secure Artificial Intelligence for Healthcare, School of Biomedical Informatics, The University of Texas Health Science Center at Houston , Houston, TX 77030, USA"],"affiliations":[{"raw_affiliation_string":"Center for Secure Artificial Intelligence for Healthcare, School of Biomedical Informatics, The University of Texas Health Science Center at Houston , Houston, TX 77030, USA","institution_ids":["https://openalex.org/I919571938"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055458864","display_name":"Xiaoqian Jiang","orcid":"https://orcid.org/0000-0001-9933-2205"},"institutions":[{"id":"https://openalex.org/I919571938","display_name":"The University of Texas Health Science Center at Houston","ror":"https://ror.org/03gds6c39","country_code":"US","type":"education","lineage":["https://openalex.org/I919571938"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xiaoqian Jiang","raw_affiliation_strings":["Center for Secure Artificial Intelligence for Healthcare, School of Biomedical Informatics, The University of Texas Health Science Center at Houston , Houston, TX 77030, USA"],"affiliations":[{"raw_affiliation_string":"Center for Secure Artificial Intelligence for Healthcare, School of Biomedical Informatics, The University of Texas Health Science Center at Houston , Houston, TX 77030, USA","institution_ids":["https://openalex.org/I919571938"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100358135","display_name":"Yejin Kim","orcid":"https://orcid.org/0000-0001-7815-6310"},"institutions":[{"id":"https://openalex.org/I919571938","display_name":"The University of Texas Health Science Center at Houston","ror":"https://ror.org/03gds6c39","country_code":"US","type":"education","lineage":["https://openalex.org/I919571938"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yejin Kim","raw_affiliation_strings":["Center for Secure Artificial Intelligence for Healthcare, School of Biomedical Informatics, The University of Texas Health Science Center at Houston , Houston, TX 77030, USA"],"affiliations":[{"raw_affiliation_string":"Center for Secure Artificial Intelligence for Healthcare, School of Biomedical Informatics, The University of Texas Health Science Center at Houston , Houston, TX 77030, USA","institution_ids":["https://openalex.org/I919571938"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5100358135"],"corresponding_institution_ids":["https://openalex.org/I919571938"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":null,"fwci":3.6207,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.93644561,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"38","issue":"10","first_page":"2826","last_page":"2831"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9872000217437744,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6649704575538635},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.6350473761558533},{"id":"https://openalex.org/keywords/prioritization","display_name":"Prioritization","score":0.5169612765312195},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.4746283292770386},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.45796990394592285},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.43191689252853394},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4247784912586212},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.35402971506118774},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.20013627409934998},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18848511576652527},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1320933699607849},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10533475875854492},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.10384172201156616}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6649704575538635},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.6350473761558533},{"id":"https://openalex.org/C2777615720","wikidata":"https://www.wikidata.org/wiki/Q11888847","display_name":"Prioritization","level":2,"score":0.5169612765312195},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.4746283292770386},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.45796990394592285},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.43191689252853394},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4247784912586212},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.35402971506118774},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.20013627409934998},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18848511576652527},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1320933699607849},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10533475875854492},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.10384172201156616},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D001921","descriptor_name":"Brain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001921","descriptor_name":"Brain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001921","descriptor_name":"Brain","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1093/bioinformatics/btac211","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btac211","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:35561199","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35561199","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},{"id":"pmh:oai:digitalcommons.library.tmc.edu:uthshis_docs-1491","is_oa":false,"landing_page_url":"https://digitalcommons.library.tmc.edu/uthshis_docs/499","pdf_url":null,"source":{"id":"https://openalex.org/S4377196655","display_name":"Digital Commons-TMC (Texas Medical Center)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1337852284","host_organization_name":"Texas Medical Center","host_organization_lineage":["https://openalex.org/I1337852284"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty, Staff and Student Publications","raw_type":"text"},{"id":"pmh:oai:pubmedcentral.nih.gov:9113341","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9113341","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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:9113341","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9113341","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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Bioinformatics","raw_type":"Text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4219384955","display_name":null,"funder_award_id":"RR180012","funder_id":"https://openalex.org/F4320308129","funder_display_name":"Cancer Prevention and Research Institute of Texas"},{"id":"https://openalex.org/G6071359385","display_name":null,"funder_award_id":"U01TR002062","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G6247586359","display_name":null,"funder_award_id":"R01AG066749","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320308129","display_name":"Cancer Prevention and Research Institute of Texas","ror":"https://ror.org/0003xa228"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W908901015","https://openalex.org/W1559575252","https://openalex.org/W1953282970","https://openalex.org/W1971513938","https://openalex.org/W1995376525","https://openalex.org/W1996719014","https://openalex.org/W2010444608","https://openalex.org/W2017688841","https://openalex.org/W2018518196","https://openalex.org/W2040972896","https://openalex.org/W2042007894","https://openalex.org/W2049334526","https://openalex.org/W2056449991","https://openalex.org/W2076448934","https://openalex.org/W2077216169","https://openalex.org/W2118630726","https://openalex.org/W2118857937","https://openalex.org/W2130122879","https://openalex.org/W2156077095","https://openalex.org/W2159821105","https://openalex.org/W2163533083","https://openalex.org/W2174991771","https://openalex.org/W2253028130","https://openalex.org/W2290847742","https://openalex.org/W2294516783","https://openalex.org/W2331833281","https://openalex.org/W2406943157","https://openalex.org/W2517575068","https://openalex.org/W2561631543","https://openalex.org/W2566440510","https://openalex.org/W2578392051","https://openalex.org/W2604314403","https://openalex.org/W2724453142","https://openalex.org/W2766208765","https://openalex.org/W2767891136","https://openalex.org/W2786016794","https://openalex.org/W2791355014","https://openalex.org/W2791713605","https://openalex.org/W2885850160","https://openalex.org/W2887113605","https://openalex.org/W2914870491","https://openalex.org/W2918342466","https://openalex.org/W2949311246","https://openalex.org/W2949937757","https://openalex.org/W2964015378","https://openalex.org/W2981239143","https://openalex.org/W2994728899","https://openalex.org/W3005407385","https://openalex.org/W3010322668","https://openalex.org/W3013279271","https://openalex.org/W3037489518","https://openalex.org/W3088615466","https://openalex.org/W3095522316","https://openalex.org/W3100157108","https://openalex.org/W3107626709","https://openalex.org/W3112951420","https://openalex.org/W3113349968","https://openalex.org/W3117500751","https://openalex.org/W3120690860","https://openalex.org/W3134309694","https://openalex.org/W3156270925","https://openalex.org/W3167688191","https://openalex.org/W3180413176","https://openalex.org/W3187018213","https://openalex.org/W6633435400"],"related_works":["https://openalex.org/W3129816939","https://openalex.org/W2912862995","https://openalex.org/W2985427592","https://openalex.org/W2506292322","https://openalex.org/W2101501829","https://openalex.org/W2400569965","https://openalex.org/W2060263731","https://openalex.org/W2003194288","https://openalex.org/W391093122","https://openalex.org/W4324117341"],"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":4},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":3}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2021-07-19T00:00:00"}