{"id":"https://openalex.org/W4309218736","doi":"https://doi.org/10.1038/s42256-022-00557-6","title":"Accurate prediction of molecular properties and drug targets using a self-supervised image representation learning framework","display_name":"Accurate prediction of molecular properties and drug targets using a self-supervised image representation learning framework","publication_year":2022,"publication_date":"2022-11-17","ids":{"openalex":"https://openalex.org/W4309218736","doi":"https://doi.org/10.1038/s42256-022-00557-6"},"language":"en","primary_location":{"id":"doi:10.1038/s42256-022-00557-6","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42256-022-00557-6","pdf_url":"https://www.nature.com/articles/s42256-022-00557-6.pdf","source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://www.nature.com/articles/s42256-022-00557-6.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027286013","display_name":"Xiangxiang Zeng","orcid":"https://orcid.org/0000-0001-6201-0114"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangxiang Zeng","raw_affiliation_strings":["College of Computer Science and Electronic Engineering, Hunan University, Changsha, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Electronic Engineering, Hunan University, Changsha, China","institution_ids":["https://openalex.org/I16609230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000226430","display_name":"Hongxin Xiang","orcid":"https://orcid.org/0000-0001-8345-8735"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongxin Xiang","raw_affiliation_strings":["College of Computer Science and Electronic Engineering, Hunan University, Changsha, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Electronic Engineering, Hunan University, Changsha, China","institution_ids":["https://openalex.org/I16609230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052941400","display_name":"Linhui Yu","orcid":"https://orcid.org/0000-0002-4256-0968"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Linhui Yu","raw_affiliation_strings":["College of Computer Science and Electronic Engineering, Hunan University, Changsha, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Electronic Engineering, Hunan University, Changsha, China","institution_ids":["https://openalex.org/I16609230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100373521","display_name":"Jianmin Wang","orcid":"https://orcid.org/0000-0001-8910-0929"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jianmin Wang","raw_affiliation_strings":["College of Computer Science and Electronic Engineering, Hunan University, Changsha, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Electronic Engineering, Hunan University, Changsha, China","institution_ids":["https://openalex.org/I16609230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078793726","display_name":"Kenli Li","orcid":"https://orcid.org/0000-0002-2635-7716"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kenli Li","raw_affiliation_strings":["College of Computer Science and Electronic Engineering, Hunan University, Changsha, China"],"affiliations":[{"raw_affiliation_string":"College of Computer Science and Electronic Engineering, Hunan University, Changsha, China","institution_ids":["https://openalex.org/I16609230"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025357844","display_name":"Ruth Nussinov","orcid":null},"institutions":[{"id":"https://openalex.org/I16391192","display_name":"Tel Aviv University","ror":"https://ror.org/04mhzgx49","country_code":"IL","type":"education","lineage":["https://openalex.org/I16391192"]},{"id":"https://openalex.org/I4210130649","display_name":"Frederick National Laboratory for Cancer Research","ror":"https://ror.org/03v6m3209","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210130649","https://openalex.org/I4210140884"]},{"id":"https://openalex.org/I4210140884","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210140884"]}],"countries":["IL","US"],"is_corresponding":false,"raw_author_name":"Ruth Nussinov","raw_affiliation_strings":["Computational Structural Biology Section, Frederick National Laboratory for Cancer Research in the Cancer Innovation Laboratory, National Cancer Institute, Frederick, MD, USA","Department of Human Molecular Genetics and Biochemistry, Sackler School of Medicine, Tel Aviv University, Tel Aviv, Israel"],"affiliations":[{"raw_affiliation_string":"Computational Structural Biology Section, Frederick National Laboratory for Cancer Research in the Cancer Innovation Laboratory, National Cancer Institute, Frederick, MD, USA","institution_ids":["https://openalex.org/I4210130649","https://openalex.org/I4210140884"]},{"raw_affiliation_string":"Department of Human Molecular Genetics and Biochemistry, Sackler School of Medicine, Tel Aviv University, Tel Aviv, Israel","institution_ids":["https://openalex.org/I16391192"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021122269","display_name":"Feixiong Cheng","orcid":"https://orcid.org/0000-0002-1736-2847"},"institutions":[{"id":"https://openalex.org/I36373038","display_name":"Cleveland Clinic Lerner College of Medicine","ror":"https://ror.org/02x4b0932","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1316902750","https://openalex.org/I36373038"]},{"id":"https://openalex.org/I58956616","display_name":"Case Western Reserve University","ror":"https://ror.org/051fd9666","country_code":"US","type":"education","lineage":["https://openalex.org/I58956616"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Feixiong Cheng","raw_affiliation_strings":["Case Comprehensive Cancer Center, School of Medicine, Case Western Reserve University, Cleveland, OH, USA","Department of Molecular Medicine, Cleveland Clinic Lerner College of Medicine, Case Western Reserve University, Cleveland, OH, USA","Genomic Medicine Institute, Lerner Research Institute, Cleveland Clinic, Cleveland, OH, USA"],"affiliations":[{"raw_affiliation_string":"Case Comprehensive Cancer Center, School of Medicine, Case Western Reserve University, Cleveland, OH, USA","institution_ids":["https://openalex.org/I58956616"]},{"raw_affiliation_string":"Department of Molecular Medicine, Cleveland Clinic Lerner College of Medicine, Case Western Reserve University, Cleveland, OH, USA","institution_ids":["https://openalex.org/I36373038","https://openalex.org/I58956616"]},{"raw_affiliation_string":"Genomic Medicine Institute, Lerner Research Institute, Cleveland Clinic, Cleveland, OH, USA","institution_ids":["https://openalex.org/I36373038"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5021122269"],"corresponding_institution_ids":["https://openalex.org/I36373038","https://openalex.org/I58956616"],"apc_list":{"value":9750,"currency":"EUR","value_usd":11690},"apc_paid":null,"fwci":34.3997,"has_fulltext":true,"cited_by_count":258,"citation_normalized_percentile":{"value":0.99843631,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"4","issue":"11","first_page":"1004","last_page":"1016"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.996999979019165,"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"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9855999946594238,"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/representation","display_name":"Representation (politics)","score":0.7316257953643799},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.6255661249160767},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5806432962417603},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.5579560995101929},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5246560573577881},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.43529754877090454},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.4100552201271057},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3833935260772705},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1955583691596985},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.12361958622932434}],"concepts":[{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.7316257953643799},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.6255661249160767},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5806432962417603},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.5579560995101929},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5246560573577881},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.43529754877090454},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.4100552201271057},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3833935260772705},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1955583691596985},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.12361958622932434},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1038/s42256-022-00557-6","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42256-022-00557-6","pdf_url":"https://www.nature.com/articles/s42256-022-00557-6.pdf","source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1038/s42256-022-00557-6","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42256-022-00557-6","pdf_url":"https://www.nature.com/articles/s42256-022-00557-6.pdf","source":{"id":"https://openalex.org/S2912241403","display_name":"Nature Machine Intelligence","issn_l":"2522-5839","issn":["2522-5839"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Nature Machine Intelligence","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6100000143051147,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G6012682559","display_name":null,"funder_award_id":"HHSN261201500003I","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"},{"id":"https://openalex.org/G6336093431","display_name":null,"funder_award_id":"HHSN261201500003I","funder_id":"https://openalex.org/F4320306085","funder_display_name":"U.S. Department of Health and Human Services"},{"id":"https://openalex.org/G7833902394","display_name":null,"funder_award_id":"HHSN261201500003I","funder_id":"https://openalex.org/F4320306080","funder_display_name":"Foundation for the National Institutes of Health"},{"id":"https://openalex.org/G8882569155","display_name":null,"funder_award_id":"HHSN261201500003I","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G948177788","display_name":null,"funder_award_id":"HHSN261201500003","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"}],"funders":[{"id":"https://openalex.org/F4320306080","display_name":"Foundation for the National Institutes of Health","ror":"https://ror.org/00k86s890"},{"id":"https://openalex.org/F4320306085","display_name":"U.S. Department of Health and Human Services","ror":"https://ror.org/033jnv181"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4309218736.pdf","grobid_xml":"https://content.openalex.org/works/W4309218736.grobid-xml"},"referenced_works_count":66,"referenced_works":["https://openalex.org/W84368778","https://openalex.org/W324102958","https://openalex.org/W1738019091","https://openalex.org/W1988037271","https://openalex.org/W2038287971","https://openalex.org/W2051224630","https://openalex.org/W2194775991","https://openalex.org/W2290847742","https://openalex.org/W2321533354","https://openalex.org/W2594183968","https://openalex.org/W2726670313","https://openalex.org/W2767891136","https://openalex.org/W2775714759","https://openalex.org/W2860192827","https://openalex.org/W2883347749","https://openalex.org/W2899070097","https://openalex.org/W2899788782","https://openalex.org/W2900998599","https://openalex.org/W2901476322","https://openalex.org/W2903800307","https://openalex.org/W2944466104","https://openalex.org/W2958360136","https://openalex.org/W2962858109","https://openalex.org/W2963420272","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2971791401","https://openalex.org/W2973264305","https://openalex.org/W2998702515","https://openalex.org/W3004946973","https://openalex.org/W3005769002","https://openalex.org/W3016950572","https://openalex.org/W3017855299","https://openalex.org/W3019322471","https://openalex.org/W3035524453","https://openalex.org/W3036224891","https://openalex.org/W3036446966","https://openalex.org/W3080997787","https://openalex.org/W3083738738","https://openalex.org/W3087156149","https://openalex.org/W3088562862","https://openalex.org/W3095883070","https://openalex.org/W3099152386","https://openalex.org/W3100157108","https://openalex.org/W3110723544","https://openalex.org/W3112965401","https://openalex.org/W3118642024","https://openalex.org/W3120618935","https://openalex.org/W3137038343","https://openalex.org/W3139062830","https://openalex.org/W3145734614","https://openalex.org/W3147221285","https://openalex.org/W3157265962","https://openalex.org/W3165630607","https://openalex.org/W3166272013","https://openalex.org/W3179111421","https://openalex.org/W3205127490","https://openalex.org/W3205158828","https://openalex.org/W3206711231","https://openalex.org/W4210689197","https://openalex.org/W4211219865","https://openalex.org/W4214868967","https://openalex.org/W4221074165","https://openalex.org/W6739901393","https://openalex.org/W6772452955","https://openalex.org/W6784694379"],"related_works":["https://openalex.org/W2062195135","https://openalex.org/W4206379684","https://openalex.org/W2366105490","https://openalex.org/W2580680567","https://openalex.org/W2795079307","https://openalex.org/W2961085424","https://openalex.org/W2606076248","https://openalex.org/W4285170202","https://openalex.org/W4390443207","https://openalex.org/W4391636780"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":30},{"year":2025,"cited_by_count":100},{"year":2024,"cited_by_count":92},{"year":2023,"cited_by_count":36}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}