{"id":"https://openalex.org/W4412493372","doi":"https://doi.org/10.1093/bib/bbaf347","title":"Impact of halogenation on scaffold toxicity assessed using HD-GEM machine learning model","display_name":"Impact of halogenation on scaffold toxicity assessed using HD-GEM machine learning model","publication_year":2025,"publication_date":"2025-07-01","ids":{"openalex":"https://openalex.org/W4412493372","doi":"https://doi.org/10.1093/bib/bbaf347","pmid":"https://pubmed.ncbi.nlm.nih.gov/40675561"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbaf347","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf347","pdf_url":"https://academic.oup.com/bib/article-pdf/26/4/bbaf347/63791249/bbaf347.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://academic.oup.com/bib/article-pdf/26/4/bbaf347/63791249/bbaf347.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5043279988","display_name":"Bharath Reddy Boya","orcid":null},"institutions":[{"id":"https://openalex.org/I55240360","display_name":"Yeungnam University","ror":"https://ror.org/05yc6p159","country_code":"KR","type":"education","lineage":["https://openalex.org/I55240360"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Bharath Reddy Boya","raw_affiliation_strings":["School of Chemical Engineering, Yeungnam University , 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541 ,","School of Chemical Engineering, Yeungnam University, 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, Yeungnam University , 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541 ,","institution_ids":["https://openalex.org/I55240360"]},{"raw_affiliation_string":"School of Chemical Engineering, Yeungnam University, 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541, Republic of Korea","institution_ids":["https://openalex.org/I55240360"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102011502","display_name":"Jin\u2010Hyung Lee","orcid":"https://orcid.org/0000-0002-6397-4342"},"institutions":[{"id":"https://openalex.org/I55240360","display_name":"Yeungnam University","ror":"https://ror.org/05yc6p159","country_code":"KR","type":"education","lineage":["https://openalex.org/I55240360"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jin-Hyung Lee","raw_affiliation_strings":["School of Chemical Engineering, Yeungnam University , 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541 ,","School of Chemical Engineering, Yeungnam University, 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, Yeungnam University , 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541 ,","institution_ids":["https://openalex.org/I55240360"]},{"raw_affiliation_string":"School of Chemical Engineering, Yeungnam University, 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541, Republic of Korea","institution_ids":["https://openalex.org/I55240360"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101931705","display_name":"Jae-Mun Choi","orcid":"https://orcid.org/0009-0009-9645-4106"},"institutions":[{"id":"https://openalex.org/I196345858","display_name":"Chungnam National University","ror":"https://ror.org/0227as991","country_code":"KR","type":"education","lineage":["https://openalex.org/I196345858"]},{"id":"https://openalex.org/I197347611","display_name":"Korea University","ror":"https://ror.org/047dqcg40","country_code":"KR","type":"education","lineage":["https://openalex.org/I197347611"]},{"id":"https://openalex.org/I28777354","display_name":"Sejong University","ror":"https://ror.org/00aft1q37","country_code":"KR","type":"education","lineage":["https://openalex.org/I28777354"]},{"id":"https://openalex.org/I4210091245","display_name":"Health First","ror":"https://ror.org/00cm7z053","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I4210091245"]},{"id":"https://openalex.org/I4210166539","display_name":"Korean Society of Ginseng","ror":"https://ror.org/05v642w12","country_code":"KR","type":"other","lineage":["https://openalex.org/I4210166539"]}],"countries":["KR","US"],"is_corresponding":false,"raw_author_name":"Jae-Mun Choi","raw_affiliation_strings":["Calici Co., Ltd., Korea , 301, 81 Gungdong-ro 2beon-gil, Yuseong-gu, Daejeon, South Chungcheong, 34138 ,","Calici Co., Ltd., USA , 3003 N First St. San Jose, CA 95134 ,","Department of Bio AI Convergence, Chungnam National University , 99 Daehak-ro, Yuseong-gu, Daejeon, South Chungcheong, 34134 ,","Department of Food and Biotechnology, Korea University , 2511 Sejong-ro, Sejong, 30019 ,","Calici Co., Ltd., Korea, 301, 81 Gungdong-ro 2beon-gil, Yuseong-gu, Daejeon, South Chungcheong, 34138, Republic of Korea","Department of Food and Biotechnology, Korea University, 2511 Sejong-ro, Sejong, 30019, Republic of Korea","Department of Bio AI Convergence, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, South Chungcheong, 34134, Republic of Korea","Calici Co., Ltd., USA, 3003 N First St. San Jose, CA 95134, USA"],"affiliations":[{"raw_affiliation_string":"Calici Co., Ltd., Korea , 301, 81 Gungdong-ro 2beon-gil, Yuseong-gu, Daejeon, South Chungcheong, 34138 ,","institution_ids":["https://openalex.org/I4210166539"]},{"raw_affiliation_string":"Calici Co., Ltd., USA , 3003 N First St. San Jose, CA 95134 ,","institution_ids":["https://openalex.org/I4210091245"]},{"raw_affiliation_string":"Department of Bio AI Convergence, Chungnam National University , 99 Daehak-ro, Yuseong-gu, Daejeon, South Chungcheong, 34134 ,","institution_ids":["https://openalex.org/I196345858"]},{"raw_affiliation_string":"Department of Food and Biotechnology, Korea University , 2511 Sejong-ro, Sejong, 30019 ,","institution_ids":["https://openalex.org/I28777354"]},{"raw_affiliation_string":"Calici Co., Ltd., Korea, 301, 81 Gungdong-ro 2beon-gil, Yuseong-gu, Daejeon, South Chungcheong, 34138, Republic of Korea","institution_ids":["https://openalex.org/I4210166539"]},{"raw_affiliation_string":"Department of Food and Biotechnology, Korea University, 2511 Sejong-ro, Sejong, 30019, Republic of Korea","institution_ids":["https://openalex.org/I197347611"]},{"raw_affiliation_string":"Department of Bio AI Convergence, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, South Chungcheong, 34134, Republic of Korea","institution_ids":["https://openalex.org/I196345858"]},{"raw_affiliation_string":"Calici Co., Ltd., USA, 3003 N First St. San Jose, CA 95134, USA","institution_ids":["https://openalex.org/I4210091245"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035628217","display_name":"Jintae Lee","orcid":"https://orcid.org/0000-0003-1383-1682"},"institutions":[{"id":"https://openalex.org/I55240360","display_name":"Yeungnam University","ror":"https://ror.org/05yc6p159","country_code":"KR","type":"education","lineage":["https://openalex.org/I55240360"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jintae Lee","raw_affiliation_strings":["School of Chemical Engineering, Yeungnam University , 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541 ,","School of Chemical Engineering, Yeungnam University, 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, Yeungnam University , 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541 ,","institution_ids":["https://openalex.org/I55240360"]},{"raw_affiliation_string":"School of Chemical Engineering, Yeungnam University, 280 Daehak-Ro, Gyeongsan, Gyeongsangbuk-do, 38541, Republic of Korea","institution_ids":["https://openalex.org/I55240360"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5043279988"],"corresponding_institution_ids":["https://openalex.org/I55240360"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":{"value":4011,"currency":"USD","value_usd":4011},"fwci":7.0659,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.97158612,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"26","issue":"4","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9891999959945679,"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":0.9840999841690063,"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/cheminformatics","display_name":"Cheminformatics","score":0.6515456438064575},{"id":"https://openalex.org/keywords/toxicity","display_name":"Toxicity","score":0.6370083093643188},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5541790127754211},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.49929189682006836},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.47621020674705505},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.467550665140152},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4544220268726349},{"id":"https://openalex.org/keywords/halogenation","display_name":"Halogenation","score":0.4359205365180969},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.32218310236930847},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3117803633213043},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14270073175430298},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11591526865959167}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.6515456438064575},{"id":"https://openalex.org/C29730261","wikidata":"https://www.wikidata.org/wiki/Q274160","display_name":"Toxicity","level":2,"score":0.6370083093643188},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5541790127754211},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.49929189682006836},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.47621020674705505},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.467550665140152},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4544220268726349},{"id":"https://openalex.org/C65973085","wikidata":"https://www.wikidata.org/wiki/Q888529","display_name":"Halogenation","level":2,"score":0.4359205365180969},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.32218310236930847},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3117803633213043},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14270073175430298},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11591526865959167},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"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}],"locations_count":3,"locations":[{"id":"doi:10.1093/bib/bbaf347","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf347","pdf_url":"https://academic.oup.com/bib/article-pdf/26/4/bbaf347/63791249/bbaf347.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:40675561","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40675561","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":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:12270536","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12270536","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brief Bioinform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bib/bbaf347","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf347","pdf_url":"https://academic.oup.com/bib/article-pdf/26/4/bbaf347/63791249/bbaf347.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.5699999928474426}],"awards":[{"id":"https://openalex.org/G3034753964","display_name":null,"funder_award_id":"grant","funder_id":"https://openalex.org/F4320320671","funder_display_name":"National Research Foundation"},{"id":"https://openalex.org/G3193134550","display_name":null,"funder_award_id":"RS-2024-00450423","funder_id":"https://openalex.org/F4320322107","funder_display_name":"Korea Health Industry Development Institute"},{"id":"https://openalex.org/G342704958","display_name":null,"funder_award_id":"funded","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G6175008471","display_name":null,"funder_award_id":"RS-2025-00513239","funder_id":"https://openalex.org/F4320328359","funder_display_name":"Ministry of Science and ICT, South Korea"},{"id":"https://openalex.org/G8541393309","display_name":null,"funder_award_id":"RS-2025-00513239","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"}],"funders":[{"id":"https://openalex.org/F4320320671","display_name":"National Research Foundation","ror":"https://ror.org/05s0g1g46"},{"id":"https://openalex.org/F4320322107","display_name":"Korea Health Industry Development Institute","ror":"https://ror.org/00fdzyk40"},{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"},{"id":"https://openalex.org/F4320328359","display_name":"Ministry of Science and ICT, South Korea","ror":"https://ror.org/01wpjm123"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4412493372.pdf","grobid_xml":"https://content.openalex.org/works/W4412493372.grobid-xml"},"referenced_works_count":93,"referenced_works":["https://openalex.org/W28412257","https://openalex.org/W143075900","https://openalex.org/W205711994","https://openalex.org/W1498436455","https://openalex.org/W1982346259","https://openalex.org/W1988499440","https://openalex.org/W1997035518","https://openalex.org/W1998822811","https://openalex.org/W2016940215","https://openalex.org/W2017337590","https://openalex.org/W2020214980","https://openalex.org/W2020487961","https://openalex.org/W2071128523","https://openalex.org/W2081452153","https://openalex.org/W2087561463","https://openalex.org/W2089468765","https://openalex.org/W2091796447","https://openalex.org/W2095229625","https://openalex.org/W2108285359","https://openalex.org/W2128780696","https://openalex.org/W2146402650","https://openalex.org/W2148143831","https://openalex.org/W2169303530","https://openalex.org/W2172143315","https://openalex.org/W2225235469","https://openalex.org/W2233364043","https://openalex.org/W2234529989","https://openalex.org/W2256718420","https://openalex.org/W2265596863","https://openalex.org/W2289901683","https://openalex.org/W2323511598","https://openalex.org/W2325869422","https://openalex.org/W2400657443","https://openalex.org/W2513706536","https://openalex.org/W2527870633","https://openalex.org/W2604885635","https://openalex.org/W2605278466","https://openalex.org/W2746038482","https://openalex.org/W2752149732","https://openalex.org/W2788579977","https://openalex.org/W2911964244","https://openalex.org/W2913835416","https://openalex.org/W2962711740","https://openalex.org/W2978537313","https://openalex.org/W2987481746","https://openalex.org/W3013698040","https://openalex.org/W3108530761","https://openalex.org/W3148952828","https://openalex.org/W3166515700","https://openalex.org/W3185256938","https://openalex.org/W3187980261","https://openalex.org/W3191013632","https://openalex.org/W3192807744","https://openalex.org/W4205833045","https://openalex.org/W4214873930","https://openalex.org/W4220994615","https://openalex.org/W4223568267","https://openalex.org/W4282974930","https://openalex.org/W4294558607","https://openalex.org/W4296468678","https://openalex.org/W4307547524","https://openalex.org/W4307568539","https://openalex.org/W4308974995","https://openalex.org/W4309412288","https://openalex.org/W4310273071","https://openalex.org/W4366265021","https://openalex.org/W4367309294","https://openalex.org/W4379879659","https://openalex.org/W4385269452","https://openalex.org/W4386862116","https://openalex.org/W4387664693","https://openalex.org/W4387704161","https://openalex.org/W4389348773","https://openalex.org/W4389680309","https://openalex.org/W4390572162","https://openalex.org/W4392043911","https://openalex.org/W4392130201","https://openalex.org/W4393276321","https://openalex.org/W4393936599","https://openalex.org/W4395010444","https://openalex.org/W4395011414","https://openalex.org/W4398249621","https://openalex.org/W4399088756","https://openalex.org/W4399940463","https://openalex.org/W4400352218","https://openalex.org/W4401459032","https://openalex.org/W4401733422","https://openalex.org/W4403487927","https://openalex.org/W4404127844","https://openalex.org/W4408129682","https://openalex.org/W6682346614","https://openalex.org/W6712828043","https://openalex.org/W6727907366"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W1570419641","https://openalex.org/W4293771607","https://openalex.org/W2296499206","https://openalex.org/W132037564","https://openalex.org/W3210319767","https://openalex.org/W2914384338"],"abstract_inverted_index":{"Halogens":[0],"play":[1],"a":[2,24,39,101,144,160],"fundamental":[3],"role":[4],"in":[5,27,132,179],"drug":[6,28,63],"design,":[7],"influencing":[8],"bioactivity,":[9],"stability,":[10],"and":[11,21,51,62,77,85,90,109,150,185,188,193],"selectivity.":[12],"However,":[13],"their":[14],"impact":[15],"on":[16],"toxicity,":[17,143,158],"particularly":[18],"genotoxicity,":[19],"cardiotoxicity,":[20],"hepatotoxicity,":[22],"remains":[23],"critical":[25],"challenge":[26],"discovery.":[29],"This":[30,168],"study":[31,169],"presents":[32,170],"HD-GEM":[33,65],"(Hybrid":[34],"Dynamic":[35],"Graph-based":[36],"Ensemble":[37],"Model),":[38],"novel":[40],"machine":[41,73],"learning":[42,74],"framework":[43,175],"integrating":[44],"graph":[45],"neural":[46],"networks,":[47],"descriptor-based":[48,189],"molecular":[49],"fingerprints,":[50],"ensemble":[52],"meta-learning":[53],"to":[54,71,196],"predict":[55],"the":[56,113,124,141,180],"toxicity":[57,79,116,131,177],"of":[58,182],"halogenated":[59],"aromatic":[60],"compounds":[61,139],"scaffolds.":[64,152],"demonstrates":[66],"superior":[67],"predictive":[68],"power":[69],"compared":[70],"conventional":[72,125],"(ML)":[75],"models":[76],"popular":[78],"web":[80],"applications":[81],"like":[82],"ProTox,":[83],"ADMETlab,":[84],"admetSAR,":[86],"achieving":[87],"high":[88],"accuracy":[89],"Receiver":[91],"Operating":[92],"Characteristic-Area":[93],"Under":[94],"Curve":[95],"scores":[96],"across":[97,147],"diverse":[98],"datasets.":[99],"Importantly,":[100],"node":[102],"perturbation":[103],"analysis":[104],"revealed":[105],"that":[106,127,163],"carbon,":[107],"nitrogen,":[108],"oxygen":[110],"atoms":[111],"within":[112],"scaffold":[114],"dominate":[115],"predictions,":[117],"whereas":[118],"halogen":[119],"contributions":[120,195],"were":[121],"minimal,":[122],"challenging":[123],"assumption":[126],"halogenation":[128],"inherently":[129],"increases":[130],"many":[133],"pharmacological":[134],"contexts.":[135],"Among":[136],"halogens,":[137],"iodine-substituted":[138],"exhibit":[140],"lowest":[142],"trend":[145],"corroborated":[146],"single-,":[148],"double-,":[149],"triple-ring":[151],"Notably,":[153],"polyhalogenated":[154],"scaffolds":[155],"show":[156],"reduced":[157],"suggesting":[159],"stabilizing":[161],"effect":[162],"mitigates":[164],"reactive":[165],"metabolite":[166],"formation.":[167],"an":[171],"interpretable":[172],"artificial":[173],"intelligence-driven":[174],"for":[176],"prediction":[178],"context":[181],"computational":[183],"toxicology":[184],"cheminformatics.":[186],"Atom-level":[187],"analyses":[190],"reveal":[191],"scaffold-":[192],"feature-specific":[194],"toxicity.":[197]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}