{"id":"https://openalex.org/W4414380127","doi":"https://doi.org/10.1093/bioinformatics/btaf501","title":"ChemBounce: a computational framework for scaffold hopping in drug discovery","display_name":"ChemBounce: a computational framework for scaffold hopping in drug discovery","publication_year":2025,"publication_date":"2025-09-01","ids":{"openalex":"https://openalex.org/W4414380127","doi":"https://doi.org/10.1093/bioinformatics/btaf501","pmid":"https://pubmed.ncbi.nlm.nih.gov/40973478"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btaf501","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btaf501","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1093/bioinformatics/btaf501","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053082301","display_name":"Woo Dae Jang","orcid":"https://orcid.org/0000-0003-1649-0174"},"institutions":[{"id":"https://openalex.org/I4210151417","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20","country_code":"KR","type":"facility","lineage":["https://openalex.org/I4210151417"]},{"id":"https://openalex.org/I88761825","display_name":"Korea University of Science and Technology","ror":"https://ror.org/000qzf213","country_code":"KR","type":"education","lineage":["https://openalex.org/I88761825"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Woo Dae Jang","raw_affiliation_strings":["Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology , Daejeon 34114,","Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology , Daejeon 34129,","Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea","Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology, Daejeon 34129, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology , Daejeon 34114,","institution_ids":["https://openalex.org/I4210151417"]},{"raw_affiliation_string":"Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology , Daejeon 34129,","institution_ids":["https://openalex.org/I88761825"]},{"raw_affiliation_string":"Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea","institution_ids":["https://openalex.org/I4210151417"]},{"raw_affiliation_string":"Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology, Daejeon 34129, Republic of Korea","institution_ids":["https://openalex.org/I88761825"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007005385","display_name":"Changdai Gu","orcid":"https://orcid.org/0000-0003-2987-7220"},"institutions":[{"id":"https://openalex.org/I193775966","display_name":"Yonsei University","ror":"https://ror.org/01wjejq96","country_code":"KR","type":"education","lineage":["https://openalex.org/I193775966"]},{"id":"https://openalex.org/I4210164862","display_name":"Artificial Intelligence in Medicine (Canada)","ror":"https://ror.org/05p590m36","country_code":"CA","type":"company","lineage":["https://openalex.org/I4210164862"]}],"countries":["CA","KR"],"is_corresponding":false,"raw_author_name":"Changdai Gu","raw_affiliation_strings":["Artificial Intelligence Laboratory, Oncocross Co. Ltd. , Seoul 05836,","Department of Artificial Intelligence, School of Computing, Yonsei University , Seoul 03722,","Medical Research Center, College of Medicine, Yonsei University , Seoul 03722,","Artificial Intelligence Laboratory, Oncocross Co. Ltd., Seoul 05836, Republic of Korea","Department of Artificial Intelligence, School of Computing, Yonsei University, Seoul 03722, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Artificial Intelligence Laboratory, Oncocross Co. Ltd. , Seoul 05836,","institution_ids":["https://openalex.org/I4210164862"]},{"raw_affiliation_string":"Department of Artificial Intelligence, School of Computing, Yonsei University , Seoul 03722,","institution_ids":["https://openalex.org/I193775966"]},{"raw_affiliation_string":"Medical Research Center, College of Medicine, Yonsei University , Seoul 03722,","institution_ids":["https://openalex.org/I193775966"]},{"raw_affiliation_string":"Artificial Intelligence Laboratory, Oncocross Co. Ltd., Seoul 05836, Republic of Korea","institution_ids":["https://openalex.org/I4210164862"]},{"raw_affiliation_string":"Department of Artificial Intelligence, School of Computing, Yonsei University, Seoul 03722, Republic of Korea","institution_ids":["https://openalex.org/I193775966"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001572372","display_name":"Young-Hee Noh","orcid":"https://orcid.org/0000-0001-7727-1894"},"institutions":[{"id":"https://openalex.org/I4210151417","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20","country_code":"KR","type":"facility","lineage":["https://openalex.org/I4210151417"]},{"id":"https://openalex.org/I88761825","display_name":"Korea University of Science and Technology","ror":"https://ror.org/000qzf213","country_code":"KR","type":"education","lineage":["https://openalex.org/I88761825"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yumi Noh","raw_affiliation_strings":["Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology , Daejeon 34114,","Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology , Daejeon 34129,","Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology, Daejeon 34129, Republic of Korea","Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology , Daejeon 34114,","institution_ids":["https://openalex.org/I4210151417"]},{"raw_affiliation_string":"Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology , Daejeon 34129,","institution_ids":["https://openalex.org/I88761825"]},{"raw_affiliation_string":"Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology, Daejeon 34129, Republic of Korea","institution_ids":["https://openalex.org/I88761825"]},{"raw_affiliation_string":"Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea","institution_ids":["https://openalex.org/I4210151417"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007703910","display_name":"Kwang\u2010Seok Oh","orcid":"https://orcid.org/0000-0002-4242-0818"},"institutions":[{"id":"https://openalex.org/I4210151417","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20","country_code":"KR","type":"facility","lineage":["https://openalex.org/I4210151417"]},{"id":"https://openalex.org/I88761825","display_name":"Korea University of Science and Technology","ror":"https://ror.org/000qzf213","country_code":"KR","type":"education","lineage":["https://openalex.org/I88761825"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Kwang-Seok Oh","raw_affiliation_strings":["Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology , Daejeon 34114,","Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology , Daejeon 34129,","Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea","Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology, Daejeon 34129, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology , Daejeon 34114,","institution_ids":["https://openalex.org/I4210151417"]},{"raw_affiliation_string":"Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology , Daejeon 34129,","institution_ids":["https://openalex.org/I88761825"]},{"raw_affiliation_string":"Data Convergence Drug Research Center, Korea Research Institute of Chemical Technology, Daejeon 34114, Republic of Korea","institution_ids":["https://openalex.org/I4210151417"]},{"raw_affiliation_string":"Department of Medicinal and Pharmaceutical Chemistry, University of Science and Technology, Daejeon 34129, Republic of Korea","institution_ids":["https://openalex.org/I88761825"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5054096882","display_name":"Jae Yong Ryu","orcid":"https://orcid.org/0000-0003-0603-1599"},"institutions":[{"id":"https://openalex.org/I141371507","display_name":"Soongsil University","ror":"https://ror.org/017xnm587","country_code":"KR","type":"education","lineage":["https://openalex.org/I141371507"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jae Yong Ryu","raw_affiliation_strings":["School of Systems Biomedical Science, Soongsil University , Seoul 06978,","School of Systems Biomedical Science, Soongsil University, Seoul 06978, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"School of Systems Biomedical Science, Soongsil University , Seoul 06978,","institution_ids":["https://openalex.org/I141371507"]},{"raw_affiliation_string":"School of Systems Biomedical Science, Soongsil University, Seoul 06978, Republic of Korea","institution_ids":["https://openalex.org/I141371507"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5053082301"],"corresponding_institution_ids":["https://openalex.org/I4210151417","https://openalex.org/I88761825"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":{"value":3618,"currency":"USD","value_usd":3618},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.26454364,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"41","issue":"9","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":0.8274999856948853,"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":0.8274999856948853,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.7901999950408936},{"id":"https://openalex.org/keywords/source-code","display_name":"Source code","score":0.5681999921798706},{"id":"https://openalex.org/keywords/scaffold","display_name":"Scaffold","score":0.5604000091552734},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.4779999852180481},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.39989998936653137}],"concepts":[{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7901999950408936},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6826000213623047},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.5681999921798706},{"id":"https://openalex.org/C89429830","wikidata":"https://www.wikidata.org/wiki/Q735710","display_name":"Scaffold","level":2,"score":0.5604000091552734},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.4779999852180481},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4097000062465668},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.39989998936653137},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.29159998893737793},{"id":"https://openalex.org/C3018397939","wikidata":"https://www.wikidata.org/wiki/Q3644502","display_name":"Open source","level":3,"score":0.28679999709129333},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.25040000677108765}],"mesh":[{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","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":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1093/bioinformatics/btaf501","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btaf501","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:40973478","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40973478","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":"Bioinformatics (Oxford, England)","raw_type":null},{"id":"pmh:oai:europepmc.org:11258701","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12449259","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:12449259","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12449259/","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btaf501","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btaf501","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G6321257798","display_name":null,"funder_award_id":"KK2531-20","funder_id":"https://openalex.org/F4320322101","funder_display_name":"Korea Research Institute of Chemical Technology"}],"funders":[{"id":"https://openalex.org/F4320322101","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20"},{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W1976874178","https://openalex.org/W2022395659","https://openalex.org/W2031372687","https://openalex.org/W2050451453","https://openalex.org/W2075186867","https://openalex.org/W2093814531","https://openalex.org/W2128983966","https://openalex.org/W2138180968","https://openalex.org/W2562257444","https://openalex.org/W3014041726","https://openalex.org/W3213530673","https://openalex.org/W4389003346","https://openalex.org/W4396926029"],"related_works":[],"abstract_inverted_index":{"The":[0],"source":[1],"code":[2],"for":[3],"ChemBounce":[4,15],"is":[5,16],"available":[6,17],"at":[7],"https://github.com/jyryu3161/chembounce.":[8],"In":[9],"addition,":[10],"a":[11,19],"cloud-based":[12],"implementation":[13],"of":[14],"as":[18],"Google":[20],"Colaboratory":[21],"notebook.":[22]},"counts_by_year":[],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2025-10-10T00:00:00"}