{"id":"https://openalex.org/W4415928691","doi":"https://doi.org/10.1021/acs.jcim.5c02327","title":"F-Site: Recognizing Fluorination Patterns in Small-Molecule Drugs via a Two-Stage Transformer-Based Model","display_name":"F-Site: Recognizing Fluorination Patterns in Small-Molecule Drugs via a Two-Stage Transformer-Based Model","publication_year":2025,"publication_date":"2025-11-05","ids":{"openalex":"https://openalex.org/W4415928691","doi":"https://doi.org/10.1021/acs.jcim.5c02327","pmid":"https://pubmed.ncbi.nlm.nih.gov/41191335"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02327","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02327","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/A5100935134","display_name":"Yichu Wu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210163515","display_name":"Energy Technology Centre","ror":"https://ror.org/05dk07j97","country_code":"GB","type":"other","lineage":["https://openalex.org/I4210163515"]},{"id":"https://openalex.org/I67001856","display_name":"Shanghai Institute of Technology","ror":"https://ror.org/00fjzqj15","country_code":"CN","type":"education","lineage":["https://openalex.org/I67001856"]}],"countries":["CN","GB"],"is_corresponding":false,"raw_author_name":"Yichu Wu","raw_affiliation_strings":["Faculty of Chemical Engineering and Energy Technology","Shanghai Institute of Technology"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology","institution_ids":["https://openalex.org/I4210163515"]},{"raw_affiliation_string":"Shanghai Institute of Technology","institution_ids":["https://openalex.org/I67001856"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066270467","display_name":"Xiang Lian","orcid":"https://orcid.org/0000-0002-9375-9862"},"institutions":[{"id":"https://openalex.org/I1279686153","display_name":"Fluor (United States)","ror":"https://ror.org/02885vs25","country_code":"US","type":"company","lineage":["https://openalex.org/I1279686153"]},{"id":"https://openalex.org/I4210133100","display_name":"Green Technology","ror":"https://ror.org/03jjj8766","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210133100"]},{"id":"https://openalex.org/I4210163515","display_name":"Energy Technology Centre","ror":"https://ror.org/05dk07j97","country_code":"GB","type":"other","lineage":["https://openalex.org/I4210163515"]},{"id":"https://openalex.org/I67001856","display_name":"Shanghai Institute of Technology","ror":"https://ror.org/00fjzqj15","country_code":"CN","type":"education","lineage":["https://openalex.org/I67001856"]}],"countries":["CN","GB","US"],"is_corresponding":false,"raw_author_name":"Xiang Lian","raw_affiliation_strings":["Faculty of Chemical Engineering and Energy Technology","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","Shanghai Institute of Technology","Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology","institution_ids":["https://openalex.org/I4210163515"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","institution_ids":["https://openalex.org/I4210133100","https://openalex.org/I1279686153"]},{"raw_affiliation_string":"Shanghai Institute of Technology","institution_ids":["https://openalex.org/I67001856"]},{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I67001856"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I4210133100"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006917083","display_name":"Shuai Tao","orcid":null},"institutions":[{"id":"https://openalex.org/I4210163515","display_name":"Energy Technology Centre","ror":"https://ror.org/05dk07j97","country_code":"GB","type":"other","lineage":["https://openalex.org/I4210163515"]},{"id":"https://openalex.org/I67001856","display_name":"Shanghai Institute of Technology","ror":"https://ror.org/00fjzqj15","country_code":"CN","type":"education","lineage":["https://openalex.org/I67001856"]}],"countries":["CN","GB"],"is_corresponding":false,"raw_author_name":"Shuai Tao","raw_affiliation_strings":["Faculty of Chemical Engineering and Energy Technology","Shanghai Institute of Technology"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology","institution_ids":["https://openalex.org/I4210163515"]},{"raw_affiliation_string":"Shanghai Institute of Technology","institution_ids":["https://openalex.org/I67001856"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065826295","display_name":"Jingjing Wu","orcid":"https://orcid.org/0000-0002-8781-057X"},"institutions":[{"id":"https://openalex.org/I1279686153","display_name":"Fluor (United States)","ror":"https://ror.org/02885vs25","country_code":"US","type":"company","lineage":["https://openalex.org/I1279686153"]},{"id":"https://openalex.org/I4210133100","display_name":"Green Technology","ror":"https://ror.org/03jjj8766","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210133100"]},{"id":"https://openalex.org/I4210163515","display_name":"Energy Technology Centre","ror":"https://ror.org/05dk07j97","country_code":"GB","type":"other","lineage":["https://openalex.org/I4210163515"]},{"id":"https://openalex.org/I67001856","display_name":"Shanghai Institute of Technology","ror":"https://ror.org/00fjzqj15","country_code":"CN","type":"education","lineage":["https://openalex.org/I67001856"]}],"countries":["CN","GB","US"],"is_corresponding":true,"raw_author_name":"Jingjing Wu","raw_affiliation_strings":["Faculty of Chemical Engineering and Energy Technology","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","Shanghai Institute of Technology","Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology","institution_ids":["https://openalex.org/I4210163515"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","institution_ids":["https://openalex.org/I4210133100","https://openalex.org/I1279686153"]},{"raw_affiliation_string":"Shanghai Institute of Technology","institution_ids":["https://openalex.org/I67001856"]},{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I67001856"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I4210133100"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089369730","display_name":"Yiwei Liu","orcid":"https://orcid.org/0000-0002-8812-6163"},"institutions":[{"id":"https://openalex.org/I1279686153","display_name":"Fluor (United States)","ror":"https://ror.org/02885vs25","country_code":"US","type":"company","lineage":["https://openalex.org/I1279686153"]},{"id":"https://openalex.org/I4210133100","display_name":"Green Technology","ror":"https://ror.org/03jjj8766","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210133100"]},{"id":"https://openalex.org/I4210163515","display_name":"Energy Technology Centre","ror":"https://ror.org/05dk07j97","country_code":"GB","type":"other","lineage":["https://openalex.org/I4210163515"]},{"id":"https://openalex.org/I67001856","display_name":"Shanghai Institute of Technology","ror":"https://ror.org/00fjzqj15","country_code":"CN","type":"education","lineage":["https://openalex.org/I67001856"]}],"countries":["CN","GB","US"],"is_corresponding":true,"raw_author_name":"Yiwei Liu","raw_affiliation_strings":["Faculty of Chemical Engineering and Energy Technology","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","Shanghai Institute of Technology","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China","Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology","institution_ids":["https://openalex.org/I4210163515"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","institution_ids":["https://openalex.org/I4210133100","https://openalex.org/I1279686153"]},{"raw_affiliation_string":"Shanghai Institute of Technology","institution_ids":["https://openalex.org/I67001856"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I4210133100"]},{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I67001856"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047345721","display_name":"Fanhong Wu","orcid":"https://orcid.org/0000-0003-4483-4712"},"institutions":[{"id":"https://openalex.org/I1279686153","display_name":"Fluor (United States)","ror":"https://ror.org/02885vs25","country_code":"US","type":"company","lineage":["https://openalex.org/I1279686153"]},{"id":"https://openalex.org/I4210133100","display_name":"Green Technology","ror":"https://ror.org/03jjj8766","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210133100"]},{"id":"https://openalex.org/I4210163515","display_name":"Energy Technology Centre","ror":"https://ror.org/05dk07j97","country_code":"GB","type":"other","lineage":["https://openalex.org/I4210163515"]},{"id":"https://openalex.org/I67001856","display_name":"Shanghai Institute of Technology","ror":"https://ror.org/00fjzqj15","country_code":"CN","type":"education","lineage":["https://openalex.org/I67001856"]}],"countries":["CN","GB","US"],"is_corresponding":true,"raw_author_name":"Fanhong Wu","raw_affiliation_strings":["Faculty of Chemical Engineering and Energy Technology","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","Shanghai Institute of Technology","Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China","Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology","institution_ids":["https://openalex.org/I4210163515"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology","institution_ids":["https://openalex.org/I4210133100","https://openalex.org/I1279686153"]},{"raw_affiliation_string":"Shanghai Institute of Technology","institution_ids":["https://openalex.org/I67001856"]},{"raw_affiliation_string":"Faculty of Chemical Engineering and Energy Technology, Shanghai Institute of Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I67001856"]},{"raw_affiliation_string":"Shanghai Engineering Research Center of Green Fluoropharmaceutical Technology, Shanghai 201418, China","institution_ids":["https://openalex.org/I4210133100"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5047345721","https://openalex.org/A5065826295","https://openalex.org/A5089369730"],"corresponding_institution_ids":["https://openalex.org/I1279686153","https://openalex.org/I4210133100","https://openalex.org/I4210163515","https://openalex.org/I67001856"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.33372491,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"22","first_page":"12331","last_page":"12341"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.2913999855518341,"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":0.2913999855518341,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.07919999957084656,"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.0778999999165535,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/chemical-space","display_name":"Chemical space","score":0.7321000099182129},{"id":"https://openalex.org/keywords/intuition","display_name":"Intuition","score":0.6502000093460083},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5098000168800354},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4634000062942505},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.435699999332428},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4129999876022339},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.35679998993873596},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.33899998664855957}],"concepts":[{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7321000099182129},{"id":"https://openalex.org/C132010649","wikidata":"https://www.wikidata.org/wiki/Q189222","display_name":"Intuition","level":2,"score":0.6502000093460083},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5551000237464905},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5098000168800354},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.47360000014305115},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4634000062942505},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.435699999332428},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4129999876022339},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3610999882221222},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.35679998993873596},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3476000130176544},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.33899998664855957},{"id":"https://openalex.org/C2778112365","wikidata":"https://www.wikidata.org/wiki/Q3511065","display_name":"Sequence (biology)","level":2,"score":0.3384999930858612},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3140000104904175},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3111000061035156},{"id":"https://openalex.org/C506198293","wikidata":"https://www.wikidata.org/wiki/Q650","display_name":"Fluorine","level":2,"score":0.3107999861240387},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.310699999332428},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3100000023841858},{"id":"https://openalex.org/C2984497647","wikidata":"https://www.wikidata.org/wiki/Q174211","display_name":"Organic molecules","level":3,"score":0.28439998626708984},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.2833999991416931},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.2824000120162964},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.2757999897003174},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.2574999928474426},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2563000023365021},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.2554999887943268},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.2531000077724457}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054879","descriptor_name":"Halogenation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054879","descriptor_name":"Halogenation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"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.5c02327","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02327","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:41191335","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41191335","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/G1119277290","display_name":null,"funder_award_id":"21672151","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3518392001","display_name":null,"funder_award_id":"22403066","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7670382641","display_name":null,"funder_award_id":"21602136","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1509739650","https://openalex.org/W1802503375","https://openalex.org/W1975147762","https://openalex.org/W1975947882","https://openalex.org/W1983401069","https://openalex.org/W1988037271","https://openalex.org/W2033043158","https://openalex.org/W2043509228","https://openalex.org/W2047186810","https://openalex.org/W2055546038","https://openalex.org/W2057069496","https://openalex.org/W2060531713","https://openalex.org/W2061957367","https://openalex.org/W2067468321","https://openalex.org/W2094065729","https://openalex.org/W2105649494","https://openalex.org/W2116087305","https://openalex.org/W2125560201","https://openalex.org/W2144869962","https://openalex.org/W2151697120","https://openalex.org/W2156974079","https://openalex.org/W2174657615","https://openalex.org/W2237872262","https://openalex.org/W2264719596","https://openalex.org/W2621742623","https://openalex.org/W2887459817","https://openalex.org/W2950635152","https://openalex.org/W2950898568","https://openalex.org/W3082081167","https://openalex.org/W3087318293","https://openalex.org/W4220802400","https://openalex.org/W4221054065","https://openalex.org/W4244806755","https://openalex.org/W4248107770","https://openalex.org/W4300465858","https://openalex.org/W4322746608","https://openalex.org/W4324026004","https://openalex.org/W4360608424","https://openalex.org/W4367049415","https://openalex.org/W4387142942","https://openalex.org/W4388455891","https://openalex.org/W4390205041","https://openalex.org/W4396704788","https://openalex.org/W4396768244","https://openalex.org/W4399893452","https://openalex.org/W4401076565","https://openalex.org/W4402032238","https://openalex.org/W4407956434","https://openalex.org/W4409666631","https://openalex.org/W4410786929"],"related_works":[],"abstract_inverted_index":{"Fluorination":[0],"is":[1],"a":[2,41,47,79,106],"powerful":[3],"strategy":[4],"for":[5,105,142],"modulating":[6],"drug":[7,160],"properties.":[8],"However,":[9],"accurately":[10],"identifying":[11],"suitable":[12],"fluorination":[13,94,143,156],"sites":[14],"and":[15,31,86,119],"introducing":[16],"appropriate":[17],"fluorinated":[18,55,88],"groups":[19],"into":[20],"organic":[21],"molecules":[22],"remain":[23],"significant":[24],"challenges,":[25],"often":[26],"relying":[27],"on":[28,46,67,78],"chemical":[29],"intuition":[30],"iterative":[32],"experimentation.":[33],"To":[34],"address":[35],"this":[36,128],"gap,":[37],"we":[38],"developed":[39],"F-site,":[40],"transformer-based":[42],"Seq2Seq":[43],"framework":[44],"trained":[45],"large,":[48],"structurally":[49],"nonredundant":[50,80],"data":[51],"set":[52,83],"of":[53,73,84,99,123],"preclinical":[54],"compounds":[56],"curated":[57],"from":[58],"ChEMBL.":[59],"The":[60],"model":[61],"achieved":[62],"over":[63],"98%":[64],"token-level":[65],"accuracy":[66],"internal":[68],"validation,":[69],"demonstrating":[70],"robust":[71],"learning":[72],"molecular":[74],"sequence":[75],"patterns.":[76],"Notably,":[77],"independent":[81],"test":[82],"clinical-stage":[85],"approved":[87],"drugs,":[89],"F-site":[90,132],"recovered":[91],"the":[92,102,113,131,138],"validated":[93],"patterns":[95],"in":[96,145,158],"approximately":[97],"80%":[98],"cases":[100],"within":[101],"top-ranked":[103],"candidates":[104],"given":[107],"input":[108],"scaffold.":[109],"This":[110],"result":[111],"highlights":[112],"model's":[114,133],"capability":[115],"to":[116,135,154],"generate":[117],"compact":[118],"highly":[120],"relevant":[121],"sets":[122],"modification":[124],"hypotheses.":[125],"In":[126],"summary,":[127],"performance":[129],"underscores":[130],"potential":[134],"substantially":[136],"narrow":[137],"experimental":[139],"search":[140],"space":[141],"design":[144],"small":[146],"molecules,":[147],"thereby":[148],"providing":[149],"an":[150],"efficient":[151],"computational":[152],"tool":[153],"guide":[155],"strategies":[157],"early-stage":[159],"discovery.":[161]},"counts_by_year":[],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2025-11-05T00:00:00"}
