{"id":"https://openalex.org/W4414250174","doi":"https://doi.org/10.1021/acs.jcim.5c01753","title":"HitScreen: A Sequence-Based Drug Virtual Screening Approach Using Data Augmentation and Protein Language Models","display_name":"HitScreen: A Sequence-Based Drug Virtual Screening Approach Using Data Augmentation and Protein Language Models","publication_year":2025,"publication_date":"2025-09-16","ids":{"openalex":"https://openalex.org/W4414250174","doi":"https://doi.org/10.1021/acs.jcim.5c01753","pmid":"https://pubmed.ncbi.nlm.nih.gov/40955139"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01753","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01753","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":"https://openalex.org/A5100765642","display_name":"Geng Chen","orcid":"https://orcid.org/0000-0002-7185-3858"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Geng Chen","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":"https://orcid.org/0000-0002-7185-3858","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104012560","display_name":"Jinbiao Liao","orcid":"https://orcid.org/0009-0002-9033-1948"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Jinbiao Liao","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":"https://orcid.org/0009-0002-9033-1948","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100838995","display_name":"Yanzhen Yu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Yanzhen Yu","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036638600","display_name":"Kien Trung Le","orcid":"https://orcid.org/0000-0003-2909-5050"},"institutions":[{"id":"https://openalex.org/I4210119757","display_name":"Jinhua Academy of Agricultural Sciences","ror":"https://ror.org/02n6fv369","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210119757"]},{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Kaixin Le","raw_affiliation_strings":["College of Pharmaceutical Sciences","Jinhua Institute of Zhejiang University","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Jinhua Institute of Zhejiang University","institution_ids":["https://openalex.org/I4210119757","https://openalex.org/I76130692"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030028142","display_name":"Hui Zhao","orcid":"https://orcid.org/0000-0002-8603-5049"},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Hui Zhao","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101239520","display_name":"Yiyang Qin","orcid":null},"institutions":[{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Yiyang Qin","raw_affiliation_strings":["College of Pharmaceutical Sciences","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030904424","display_name":"Lvtao Cai","orcid":null},"institutions":[{"id":"https://openalex.org/I4210119757","display_name":"Jinhua Academy of Agricultural Sciences","ror":"https://ror.org/02n6fv369","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210119757"]},{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":false,"raw_author_name":"Lvtao Cai","raw_affiliation_strings":["College of Pharmaceutical Sciences","Jinhua Institute of Zhejiang University","Zhejiang University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Jinhua Institute of Zhejiang University","institution_ids":["https://openalex.org/I4210119757","https://openalex.org/I76130692"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060450271","display_name":"Rong Sheng","orcid":"https://orcid.org/0000-0002-5347-431X"},"institutions":[{"id":"https://openalex.org/I4210119757","display_name":"Jinhua Academy of Agricultural Sciences","ror":"https://ror.org/02n6fv369","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210119757"]},{"id":"https://openalex.org/I4210160211","display_name":"Pharmaceutical Biotechnology (Czechia)","ror":"https://ror.org/051tvr365","country_code":"CZ","type":"company","lineage":["https://openalex.org/I4210160211"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN","CZ"],"is_corresponding":true,"raw_author_name":"Rong Sheng","raw_affiliation_strings":["College of Pharmaceutical Sciences","Jinhua Institute of Zhejiang University","Zhejiang University"],"raw_orcid":"https://orcid.org/0000-0002-5347-431X","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences","institution_ids":["https://openalex.org/I4210160211"]},{"raw_affiliation_string":"Jinhua Institute of Zhejiang University","institution_ids":["https://openalex.org/I4210119757","https://openalex.org/I76130692"]},{"raw_affiliation_string":"Zhejiang University","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5060450271"],"corresponding_institution_ids":["https://openalex.org/I4210119757","https://openalex.org/I4210160211","https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":0.8854,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.80148939,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"65","issue":"19","first_page":"10152","last_page":"10166"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987000226974487,"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":0.9987000226974487,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9977999925613403,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9911999702453613,"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/interpretability","display_name":"Interpretability","score":0.8810999989509583},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.656000018119812},{"id":"https://openalex.org/keywords/annotation","display_name":"Annotation","score":0.602400004863739},{"id":"https://openalex.org/keywords/encode","display_name":"ENCODE","score":0.5182999968528748},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.43790000677108765},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.4320000112056732},{"id":"https://openalex.org/keywords/language-model","display_name":"Language model","score":0.4302999973297119},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.39489999413490295}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.8810999989509583},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7753999829292297},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.656000018119812},{"id":"https://openalex.org/C2776321320","wikidata":"https://www.wikidata.org/wiki/Q857525","display_name":"Annotation","level":2,"score":0.602400004863739},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5679000020027161},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.566100001335144},{"id":"https://openalex.org/C66746571","wikidata":"https://www.wikidata.org/wiki/Q1134833","display_name":"ENCODE","level":3,"score":0.5182999968528748},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.43790000677108765},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.4320000112056732},{"id":"https://openalex.org/C137293760","wikidata":"https://www.wikidata.org/wiki/Q3621696","display_name":"Language model","level":2,"score":0.4302999973297119},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.39489999413490295},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33180001378059387},{"id":"https://openalex.org/C100776233","wikidata":"https://www.wikidata.org/wiki/Q2532492","display_name":"Bridge (graph theory)","level":2,"score":0.3296000063419342},{"id":"https://openalex.org/C45942800","wikidata":"https://www.wikidata.org/wiki/Q245652","display_name":"Ensemble learning","level":2,"score":0.3240000009536743},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.29989999532699585},{"id":"https://openalex.org/C2776145971","wikidata":"https://www.wikidata.org/wiki/Q30673951","display_name":"Labeled data","level":2,"score":0.2892000079154968},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.289000004529953},{"id":"https://openalex.org/C95623464","wikidata":"https://www.wikidata.org/wiki/Q1096149","display_name":"Classifier (UML)","level":2,"score":0.288100004196167},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.2768000066280365},{"id":"https://openalex.org/C119898033","wikidata":"https://www.wikidata.org/wiki/Q3433888","display_name":"Ensemble forecasting","level":2,"score":0.26980000734329224}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01753","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01753","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:40955139","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40955139","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/G6337271797","display_name":null,"funder_award_id":"22377108","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"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W959778778","https://openalex.org/W1968319881","https://openalex.org/W1974645077","https://openalex.org/W1985588649","https://openalex.org/W2031441006","https://openalex.org/W2038252445","https://openalex.org/W2042110087","https://openalex.org/W2079331631","https://openalex.org/W2134967712","https://openalex.org/W2148145769","https://openalex.org/W2149302140","https://openalex.org/W2155653793","https://openalex.org/W2170747616","https://openalex.org/W2176516200","https://openalex.org/W2204695023","https://openalex.org/W2343614482","https://openalex.org/W2600971009","https://openalex.org/W2767891136","https://openalex.org/W2784213390","https://openalex.org/W2785947426","https://openalex.org/W2793989982","https://openalex.org/W2860192827","https://openalex.org/W2899788782","https://openalex.org/W2918239264","https://openalex.org/W2950954328","https://openalex.org/W2980789587","https://openalex.org/W3000043291","https://openalex.org/W3005769002","https://openalex.org/W3010016408","https://openalex.org/W3018980093","https://openalex.org/W3028589594","https://openalex.org/W3030018498","https://openalex.org/W3080588469","https://openalex.org/W3084084616","https://openalex.org/W3096561213","https://openalex.org/W3109916301","https://openalex.org/W3128405656","https://openalex.org/W3177500196","https://openalex.org/W3177828909","https://openalex.org/W3201539868","https://openalex.org/W3202227570","https://openalex.org/W3216686093","https://openalex.org/W4200233821","https://openalex.org/W4281291878","https://openalex.org/W4281701642","https://openalex.org/W4289518623","https://openalex.org/W4290546426","https://openalex.org/W4296032638","https://openalex.org/W4317374308","https://openalex.org/W4318981550","https://openalex.org/W4327550249","https://openalex.org/W4362720950","https://openalex.org/W4384296638","https://openalex.org/W4384500356","https://openalex.org/W4388455891","https://openalex.org/W4389131280","https://openalex.org/W4396721167","https://openalex.org/W4399382673","https://openalex.org/W4399746375","https://openalex.org/W4401966068"],"related_works":[],"abstract_inverted_index":{"Sequence-based":[0],"drug-target":[1],"interaction":[2,38],"(DTI)":[3],"prediction":[4,198],"is":[5],"an":[6],"effective":[7],"approach":[8],"for":[9,67,196],"identifying":[10],"potential":[11],"drug":[12,128,180,203],"candidates":[13],"without":[14],"relying":[15,155],"on":[16,135,157],"three-dimensional":[17],"protein":[18,100,131,158],"structures.":[19],"However,":[20],"current":[21],"sequence-based":[22,68,202],"methods":[23],"often":[24],"suffer":[25],"from":[26],"limited":[27],"generalization":[28],"to":[29,34,72,83,112,122,148],"novel":[30],"targets":[31],"and":[32,89,130,140,192],"fail":[33],"capture":[35,123],"essential":[36],"spatial":[37,114],"features.":[39],"As":[40],"a":[41,45,60,78,119,189],"result,":[42],"they":[43],"exhibit":[44],"significant":[46],"performance":[47,146],"gap":[48],"compared":[49],"with":[50,199],"structure-based":[51,152],"methods.":[52],"To":[53],"bridge":[54],"this":[55],"gap,":[56],"we":[57],"propose":[58],"HitScreen,":[59],"robust":[61],"deep":[62],"learning":[63],"framework":[64,195],"specifically":[65],"designed":[66],"DTI":[69,197],"prediction,":[70],"applied":[71],"virtual":[73,204],"screening":[74],"scenarios.":[75],"We":[76],"introduce":[77],"conditional":[79],"label":[80],"inversion":[81],"strategy":[82],"address":[84],"class":[85],"imbalance,":[86],"annotation":[87],"biases,":[88],"ligand":[90],"biases":[91],"in":[92,201],"the":[93,107,167],"data":[94,137],"sets.":[95],"HitScreen":[96,117,144,187],"integrates":[97],"multiple":[98],"pretrained":[99,109],"language":[101],"models":[102],"(Ankh,":[103],"ESM-2,":[104],"ProtT5)":[105],"alongside":[106],"molecular":[108,173],"model":[110,168],"Uni-Mol":[111],"encode":[113],"information.":[115,160],"Additionally,":[116],"utilizes":[118],"cross-attention":[120],"mechanism":[121],"local":[124],"intermolecular":[125],"interactions":[126],"between":[127],"molecules":[129],"sequences.":[132],"Rigorous":[133],"benchmarking":[134],"independent":[136],"sets":[138],"(DEKOIS2.0":[139],"DUD-E)":[141],"demonstrates":[142],"that":[143],"achieves":[145],"comparable":[147],"or":[149],"surpassing":[150],"state-of-the-art":[151],"methods,":[153],"while":[154],"solely":[156],"sequence":[159],"Comprehensive":[161],"interpretability":[162],"analyses":[163],"further":[164],"validate":[165],"how":[166],"accurately":[169],"identifies":[170],"biologically":[171],"relevant":[172],"interactions,":[174],"providing":[175],"valuable":[176],"insights":[177],"into":[178],"rational":[179],"design.":[181],"In":[182],"summary,":[183],"these":[184],"findings":[185],"demonstrate":[186],"as":[188],"robust,":[190],"interpretable,":[191],"broadly":[193],"applicable":[194],"applications":[200],"screening.":[205]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}