{"id":"https://openalex.org/W7125159578","doi":"https://doi.org/10.1021/acs.jcim.5c02451","title":"CompBind: Complex Guided Pretraining-Based Structure-Free Protein\u2013Ligand Affinity Prediction","display_name":"CompBind: Complex Guided Pretraining-Based Structure-Free Protein\u2013Ligand Affinity Prediction","publication_year":2026,"publication_date":"2026-01-21","ids":{"openalex":"https://openalex.org/W7125159578","doi":"https://doi.org/10.1021/acs.jcim.5c02451","pmid":"https://pubmed.ncbi.nlm.nih.gov/41562952"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02451","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02451","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Duoyun Yi","orcid":"https://orcid.org/0000-0003-3170-4855"},"institutions":[{"id":"https://openalex.org/I113940042","display_name":"Shanghai University","ror":"https://ror.org/006teas31","country_code":"CN","type":"education","lineage":["https://openalex.org/I113940042"]},{"id":"https://openalex.org/I2802541053","display_name":"Academy of Military Medical Sciences","ror":"https://ror.org/02bv3c993","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2802541053"]},{"id":"https://openalex.org/I4210157642","display_name":"Institute of Automation","ror":"https://ror.org/056qj1t15","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210157642","https://openalex.org/I78650965"]}],"countries":["CN","DE"],"is_corresponding":false,"raw_author_name":"Duoyun Yi","raw_affiliation_strings":["Academy of Military Medical Sciences","Shanghai Key Laboratory of Power Station Automation Technology, School of Mechatronics Engineering and Automation","Shanghai University"],"raw_orcid":"https://orcid.org/0000-0003-3170-4855","affiliations":[{"raw_affiliation_string":"Academy of Military Medical Sciences","institution_ids":["https://openalex.org/I2802541053"]},{"raw_affiliation_string":"Shanghai Key Laboratory of Power Station Automation Technology, School of Mechatronics Engineering and Automation","institution_ids":["https://openalex.org/I4210157642"]},{"raw_affiliation_string":"Shanghai University","institution_ids":["https://openalex.org/I113940042"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004531932","display_name":"Y. B. Zhao","orcid":"https://orcid.org/0000-0001-9000-0423"},"institutions":[{"id":"https://openalex.org/I113940042","display_name":"Shanghai University","ror":"https://ror.org/006teas31","country_code":"CN","type":"education","lineage":["https://openalex.org/I113940042"]},{"id":"https://openalex.org/I4394709130","display_name":"Indiana University School of Medicine","ror":"https://ror.org/02ets8c94","country_code":null,"type":"education","lineage":["https://openalex.org/I4394709130","https://openalex.org/I592451"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanpeng Zhao","raw_affiliation_strings":["School of Medicine","Shanghai University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Medicine","institution_ids":["https://openalex.org/I4394709130"]},{"raw_affiliation_string":"Shanghai University","institution_ids":["https://openalex.org/I113940042"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035305142","display_name":"Huiyan Xu","orcid":"https://orcid.org/0000-0001-7302-2591"},"institutions":[{"id":"https://openalex.org/I113940042","display_name":"Shanghai University","ror":"https://ror.org/006teas31","country_code":"CN","type":"education","lineage":["https://openalex.org/I113940042"]},{"id":"https://openalex.org/I2802541053","display_name":"Academy of Military Medical Sciences","ror":"https://ror.org/02bv3c993","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2802541053"]},{"id":"https://openalex.org/I4210157642","display_name":"Institute of Automation","ror":"https://ror.org/056qj1t15","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210157642","https://openalex.org/I78650965"]}],"countries":["CN","DE"],"is_corresponding":false,"raw_author_name":"Huiyan Xu","raw_affiliation_strings":["Academy of Military Medical Sciences","Shanghai Key Laboratory of Power Station Automation Technology, School of Mechatronics Engineering and Automation","Shanghai University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Academy of Military Medical Sciences","institution_ids":["https://openalex.org/I2802541053"]},{"raw_affiliation_string":"Shanghai Key Laboratory of Power Station Automation Technology, School of Mechatronics Engineering and Automation","institution_ids":["https://openalex.org/I4210157642"]},{"raw_affiliation_string":"Shanghai University","institution_ids":["https://openalex.org/I113940042"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5123530007","display_name":"Yixin Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I2802541053","display_name":"Academy of Military Medical Sciences","ror":"https://ror.org/02bv3c993","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2802541053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yixin Zhang","raw_affiliation_strings":["Academy of Military Medical Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Academy of Military Medical Sciences","institution_ids":["https://openalex.org/I2802541053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050462436","display_name":"Mengxuan Wan","orcid":null},"institutions":[{"id":"https://openalex.org/I113940042","display_name":"Shanghai University","ror":"https://ror.org/006teas31","country_code":"CN","type":"education","lineage":["https://openalex.org/I113940042"]},{"id":"https://openalex.org/I2802541053","display_name":"Academy of Military Medical Sciences","ror":"https://ror.org/02bv3c993","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2802541053"]},{"id":"https://openalex.org/I4394709130","display_name":"Indiana University School of Medicine","ror":"https://ror.org/02ets8c94","country_code":null,"type":"education","lineage":["https://openalex.org/I4394709130","https://openalex.org/I592451"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mengxuan Wan","raw_affiliation_strings":["Academy of Military Medical Sciences","School of Medicine","Shanghai University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Academy of Military Medical Sciences","institution_ids":["https://openalex.org/I2802541053"]},{"raw_affiliation_string":"School of Medicine","institution_ids":["https://openalex.org/I4394709130"]},{"raw_affiliation_string":"Shanghai University","institution_ids":["https://openalex.org/I113940042"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048826029","display_name":"Peng Zan","orcid":null},"institutions":[{"id":"https://openalex.org/I113940042","display_name":"Shanghai University","ror":"https://ror.org/006teas31","country_code":"CN","type":"education","lineage":["https://openalex.org/I113940042"]},{"id":"https://openalex.org/I4210157642","display_name":"Institute of Automation","ror":"https://ror.org/056qj1t15","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210157642","https://openalex.org/I78650965"]},{"id":"https://openalex.org/I4394709130","display_name":"Indiana University School of Medicine","ror":"https://ror.org/02ets8c94","country_code":null,"type":"education","lineage":["https://openalex.org/I4394709130","https://openalex.org/I592451"]}],"countries":["CN","DE"],"is_corresponding":true,"raw_author_name":"Peng Zan","raw_affiliation_strings":["School of Medicine","Shanghai Key Laboratory of Power Station Automation Technology, School of Mechatronics Engineering and Automation","Shanghai University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Medicine","institution_ids":["https://openalex.org/I4394709130"]},{"raw_affiliation_string":"Shanghai Key Laboratory of Power Station Automation Technology, School of Mechatronics Engineering and Automation","institution_ids":["https://openalex.org/I4210157642"]},{"raw_affiliation_string":"Shanghai University","institution_ids":["https://openalex.org/I113940042"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5123106846","display_name":"Song He","orcid":null},"institutions":[{"id":"https://openalex.org/I2802541053","display_name":"Academy of Military Medical Sciences","ror":"https://ror.org/02bv3c993","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2802541053"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Song He","raw_affiliation_strings":["Academy of Military Medical Sciences"],"raw_orcid":"https://orcid.org/0000-0002-4136-6151","affiliations":[{"raw_affiliation_string":"Academy of Military Medical Sciences","institution_ids":["https://openalex.org/I2802541053"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5123101341","display_name":"Xiaochen Bo","orcid":null},"institutions":[{"id":"https://openalex.org/I2802541053","display_name":"Academy of Military Medical Sciences","ror":"https://ror.org/02bv3c993","country_code":"CN","type":"facility","lineage":["https://openalex.org/I2802541053"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xiaochen Bo","raw_affiliation_strings":["Academy of Military Medical Sciences"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Academy of Military Medical Sciences","institution_ids":["https://openalex.org/I2802541053"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5048826029","https://openalex.org/A5123101341","https://openalex.org/A5123106846"],"corresponding_institution_ids":["https://openalex.org/I113940042","https://openalex.org/I2802541053","https://openalex.org/I4210157642","https://openalex.org/I4394709130"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.15647653,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"3","first_page":"1466","last_page":"1481"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.2761000096797943,"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":0.2761000096797943,"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":0.17239999771118164,"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":0.14190000295639038,"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/interpretability","display_name":"Interpretability","score":0.8805999755859375},{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.5231000185012817},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4740999937057495},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.4625999927520752},{"id":"https://openalex.org/keywords/generalizability-theory","display_name":"Generalizability theory","score":0.40610000491142273},{"id":"https://openalex.org/keywords/overfitting","display_name":"Overfitting","score":0.4059999883174896},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.39969998598098755},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.38850000500679016},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.3702999949455261},{"id":"https://openalex.org/keywords/repurposing","display_name":"Repurposing","score":0.36500000953674316}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.8805999755859375},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6837000250816345},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6021999716758728},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5766000151634216},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.5231000185012817},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4740999937057495},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.4625999927520752},{"id":"https://openalex.org/C27158222","wikidata":"https://www.wikidata.org/wiki/Q5532422","display_name":"Generalizability theory","level":2,"score":0.40610000491142273},{"id":"https://openalex.org/C22019652","wikidata":"https://www.wikidata.org/wiki/Q331309","display_name":"Overfitting","level":3,"score":0.4059999883174896},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.39969998598098755},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.38850000500679016},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.3702999949455261},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.36500000953674316},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.3294999897480011},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.3262999951839447},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3246000111103058},{"id":"https://openalex.org/C45942800","wikidata":"https://www.wikidata.org/wiki/Q245652","display_name":"Ensemble learning","level":2,"score":0.32019999623298645},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.31779998540878296},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.31279999017715454},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.3068000078201294},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3043000102043152},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.30230000615119934},{"id":"https://openalex.org/C136389625","wikidata":"https://www.wikidata.org/wiki/Q334384","display_name":"Supervised learning","level":3,"score":0.2922999858856201},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.28189998865127563},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.2759999930858612},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.2689000070095062},{"id":"https://openalex.org/C149810388","wikidata":"https://www.wikidata.org/wiki/Q5374873","display_name":"Emulation","level":2,"score":0.26460000872612},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.2624000012874603},{"id":"https://openalex.org/C107673813","wikidata":"https://www.wikidata.org/wiki/Q812534","display_name":"Bayesian probability","level":2,"score":0.26159998774528503},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.259799987077713},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.258899986743927},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.25189998745918274}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c02451","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02451","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41562952","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41562952","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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G4064169251","display_name":null,"funder_award_id":"2024YFA1307700","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G4994872625","display_name":null,"funder_award_id":"2023YFC2604400","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G917295912","display_name":null,"funder_award_id":"25ZR1402171","funder_id":"https://openalex.org/F4320309612","funder_display_name":"Natural Science Foundation of Shanghai"}],"funders":[{"id":"https://openalex.org/F4320309612","display_name":"Natural Science Foundation of Shanghai","ror":null},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W2020084080","https://openalex.org/W2034537627","https://openalex.org/W2076779488","https://openalex.org/W2214665483","https://openalex.org/W2587598315","https://openalex.org/W2753374271","https://openalex.org/W2900090807","https://openalex.org/W2911964244","https://openalex.org/W2915888820","https://openalex.org/W2937307539","https://openalex.org/W3005552578","https://openalex.org/W3028589594","https://openalex.org/W3032123378","https://openalex.org/W3034193580","https://openalex.org/W3094640617","https://openalex.org/W3096561213","https://openalex.org/W3151148247","https://openalex.org/W3206711231","https://openalex.org/W4205167309","https://openalex.org/W4214530112","https://openalex.org/W4239510810","https://openalex.org/W4281701642","https://openalex.org/W4287556187","https://openalex.org/W4306353220","https://openalex.org/W4309728351","https://openalex.org/W4317624859","https://openalex.org/W4321004126","https://openalex.org/W4323304388","https://openalex.org/W4327550249","https://openalex.org/W4376644774","https://openalex.org/W4380739447","https://openalex.org/W4385659092","https://openalex.org/W4385790266","https://openalex.org/W4390605827","https://openalex.org/W4399549279","https://openalex.org/W4399893452","https://openalex.org/W4401937207","https://openalex.org/W4403386885","https://openalex.org/W4405190226","https://openalex.org/W4411463597","https://openalex.org/W4411622985","https://openalex.org/W4412659725"],"related_works":[],"abstract_inverted_index":{"Accurate":[0],"prediction":[1,50,129,147],"of":[2,18,31,196],"protein-ligand":[3,21],"binding":[4,48,117,187],"affinity":[5,49,128],"is":[6],"essential":[7],"in":[8],"drug":[9,151,210],"discovery.":[10],"However,":[11],"the":[12,26,63,103,113,173,177,194],"limited":[13],"availability":[14,195],"and":[15,28,90,108,122,133,205],"high":[16],"cost":[17],"experimentally":[19],"resolved":[20],"complex":[22,59,93,109,198],"structures":[23,60],"significantly":[24],"hinder":[25],"generalizability":[27],"broad":[29],"applicability":[30],"current":[32],"structure-based":[33],"deep":[34],"learning":[35,83,97],"approaches.":[36,148],"To":[37],"address":[38],"this":[39],"challenge,":[40],"we":[41],"present":[42],"CompBind,":[43],"a":[44,77,150,160,202],"novel":[45],"framework":[46],"for":[47,65,208],"that":[51],"leverages":[52],"latent":[53],"interaction":[54,99],"patterns":[55],"learned":[56],"from":[57,120,193],"existing":[58],"while":[61,95],"eliminating":[62],"need":[64],"3D":[66],"structural":[67],"inputs":[68],"during":[69],"inference.":[70],"Specifically,":[71],"CompBind":[72,136,167,200],"integrates":[73],"bidirectional":[74,104],"cross-attention":[75],"with":[76],"dual-objective":[78],"pretraining":[79],"strategy,":[80],"where":[81],"contrastive":[82],"enforces":[84],"feature-space":[85],"consistency":[86],"between":[87,106],"monomer":[88],"pairs":[89],"their":[91],"corresponding":[92],"structures,":[94,199],"generative":[96],"reconstructs":[98],"features":[100],"to":[101,115],"model":[102,114,182],"mapping":[105],"monomeric":[107],"representations.":[110],"This":[111],"enables":[112],"infer":[116],"representations":[118],"directly":[119],"protein":[121],"ligand":[123],"sequences":[124],"alone.":[125],"Across":[126],"challenging":[127],"scenarios,":[130],"including":[131],"cold-start":[132],"sparse-label":[134],"conditions,":[135],"not":[137],"only":[138],"outperforms":[139],"noncomplex-based":[140],"methods":[141],"but":[142,163],"also":[143],"competitively":[144],"rivals":[145],"complex-based":[146],"In":[149],"repurposing":[152],"case":[153],"study":[154],"targeting":[155],"glutathione":[156],"peroxidase":[157],"4":[158],"(GPX4),":[159],"clinically":[161],"relevant":[162],"traditionally":[164],"undruggable":[165],"protein,":[166],"successfully":[168],"ranked":[169],"known":[170],"inhibitors":[171],"among":[172],"top":[174],"candidates.":[175],"Furthermore,":[176],"built-in":[178],"attention":[179],"mechanism":[180],"enhances":[181],"interpretability":[183],"by":[184],"identifying":[185],"key":[186],"residues.":[188],"By":[189],"decoupling":[190],"predictive":[191],"accuracy":[192],"experimental":[197],"offers":[201],"scalable,":[203],"generalizable,":[204],"practical":[206],"solution":[207],"accelerating":[209],"discovery":[211],"pipelines.":[212]},"counts_by_year":[],"updated_date":"2026-02-11T14:41:00.668223","created_date":"2026-01-22T00:00:00"}