{"id":"https://openalex.org/W4409334630","doi":"https://doi.org/10.1186/s13321-025-00999-1","title":"InertDB as a generative AI-expanded resource of biologically inactive small molecules from PubChem","display_name":"InertDB as a generative AI-expanded resource of biologically inactive small molecules from PubChem","publication_year":2025,"publication_date":"2025-04-10","ids":{"openalex":"https://openalex.org/W4409334630","doi":"https://doi.org/10.1186/s13321-025-00999-1","pmid":"https://pubmed.ncbi.nlm.nih.gov/40211375"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00999-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00999-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00999-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00999-1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5018771950","display_name":"Seungchan An","orcid":"https://orcid.org/0000-0002-5840-8987"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Seungchan An","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071575691","display_name":"Yeonjin Lee","orcid":"https://orcid.org/0000-0002-9438-4724"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yeonjin Lee","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015662258","display_name":"Junpyo Gong","orcid":"https://orcid.org/0009-0008-9432-444X"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Junpyo Gong","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Seokyoung Hwang","orcid":null},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Seokyoung Hwang","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067527102","display_name":"In Guk Park","orcid":"https://orcid.org/0000-0002-7211-2576"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"In Guk Park","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Jayhyun Cho","orcid":null},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jayhyun Cho","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019250718","display_name":"Min Ju Lee","orcid":null},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Min Ju Lee","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100377710","display_name":"Minkyu Kim","orcid":"https://orcid.org/0000-0003-1122-5363"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Minkyu Kim","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068089918","display_name":"Yun Pyo Kang","orcid":"https://orcid.org/0000-0002-1149-0880"},"institutions":[{"id":"https://openalex.org/I139264467","display_name":"Seoul National University","ror":"https://ror.org/04h9pn542","country_code":"KR","type":"education","lineage":["https://openalex.org/I139264467"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yun Pyo Kang","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea","institution_ids":["https://openalex.org/I139264467"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018847566","display_name":"Minsoo Noh","orcid":"https://orcid.org/0000-0002-4020-5372"},"institutions":[{"id":"https://openalex.org/I4210123907","display_name":"National University College","ror":"https://ror.org/02hs8e066","country_code":"PR","type":"education","lineage":["https://openalex.org/I4210123907"]}],"countries":["PR"],"is_corresponding":false,"raw_author_name":"Minsoo Noh","raw_affiliation_strings":["College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea. minsoonoh@snu.ac.kr"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Natural Products Research Institute, Seoul National University, Seoul, 08826, Republic of Korea. minsoonoh@snu.ac.kr","institution_ids":["https://openalex.org/I4210123907"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":10,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":4.3637,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.94175595,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"17","issue":"1","first_page":"49","last_page":"49"},"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":0.9919999837875366,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9815999865531921,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.9697726964950562},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.7265645265579224},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7010469436645508},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6513223648071289},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6118479371070862},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.5213842988014221},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.4470679759979248},{"id":"https://openalex.org/keywords/biological-data","display_name":"Biological data","score":0.43249356746673584},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3719431757926941},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.36927223205566406},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.35465043783187866},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.25699788331985474},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19313743710517883},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1412932276725769}],"concepts":[{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.9697726964950562},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7265645265579224},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7010469436645508},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6513223648071289},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6118479371070862},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.5213842988014221},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.4470679759979248},{"id":"https://openalex.org/C201797286","wikidata":"https://www.wikidata.org/wiki/Q4914986","display_name":"Biological data","level":2,"score":0.43249356746673584},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3719431757926941},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.36927223205566406},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.35465043783187866},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.25699788331985474},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19313743710517883},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1412932276725769}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-00999-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00999-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00999-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40211375","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40211375","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:fdb531392c234c93a9e05f7cd3952cf7","is_oa":true,"landing_page_url":"https://doaj.org/article/fdb531392c234c93a9e05f7cd3952cf7","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-14 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11983867","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11983867","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00999-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00999-1","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00999-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3292938974","display_name":null,"funder_award_id":"RS-2024-00331849","funder_id":"https://openalex.org/F4320322014","funder_display_name":"Ministry of Food and Drug Safety"},{"id":"https://openalex.org/G3440651618","display_name":null,"funder_award_id":"RS-2024-00399364","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/F4320322014","display_name":"Ministry of Food and Drug Safety","ror":"https://ror.org/01f7dp456"},{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4409334630.pdf","grobid_xml":"https://content.openalex.org/works/W4409334630.grobid-xml"},"referenced_works_count":59,"referenced_works":["https://openalex.org/W1535583521","https://openalex.org/W1752612204","https://openalex.org/W1964513093","https://openalex.org/W1968319881","https://openalex.org/W1971725781","https://openalex.org/W1978914444","https://openalex.org/W1988037271","https://openalex.org/W1999348999","https://openalex.org/W2030121478","https://openalex.org/W2030322724","https://openalex.org/W2043509228","https://openalex.org/W2046842230","https://openalex.org/W2087312216","https://openalex.org/W2096560421","https://openalex.org/W2105649494","https://openalex.org/W2115511227","https://openalex.org/W2307778533","https://openalex.org/W2409470256","https://openalex.org/W2548357532","https://openalex.org/W2578240541","https://openalex.org/W2756205407","https://openalex.org/W2774836366","https://openalex.org/W2786672974","https://openalex.org/W2793989982","https://openalex.org/W2795033545","https://openalex.org/W2911489562","https://openalex.org/W2959938226","https://openalex.org/W2989615256","https://openalex.org/W2992586577","https://openalex.org/W3015572666","https://openalex.org/W3025733956","https://openalex.org/W3094640617","https://openalex.org/W3116865743","https://openalex.org/W3128405656","https://openalex.org/W3159637815","https://openalex.org/W3164743754","https://openalex.org/W3185391990","https://openalex.org/W3194292290","https://openalex.org/W3201096466","https://openalex.org/W3210813272","https://openalex.org/W3213852205","https://openalex.org/W4220904544","https://openalex.org/W4223920159","https://openalex.org/W4280496215","https://openalex.org/W4306776622","https://openalex.org/W4307468223","https://openalex.org/W4316507591","https://openalex.org/W4318586501","https://openalex.org/W4321254242","https://openalex.org/W4321749402","https://openalex.org/W4322422874","https://openalex.org/W4367050536","https://openalex.org/W4388455891","https://openalex.org/W4389937847","https://openalex.org/W4390824746","https://openalex.org/W4391256965","https://openalex.org/W4394767381","https://openalex.org/W4394821099","https://openalex.org/W4403432897"],"related_works":["https://openalex.org/W1990683923","https://openalex.org/W2151971404","https://openalex.org/W2770765812","https://openalex.org/W2001424887","https://openalex.org/W4289831056","https://openalex.org/W2676236916","https://openalex.org/W4386823632","https://openalex.org/W2948065550","https://openalex.org/W2114704115","https://openalex.org/W4384827289"],"abstract_inverted_index":{"The":[0],"development":[1],"of":[2,18,54,86,92,100,172,180,231],"robust":[3],"artificial":[4],"intelligence":[5],"(AI)-driven":[6],"predictive":[7,144],"models":[8],"relies":[9],"on":[10,126],"high-quality,":[11],"diverse":[12],"chemical":[13,108,209],"datasets.":[14],"However,":[15],"the":[16,90,107,127,178,229],"scarcity":[17,179],"negative":[19,181],"data":[20,182],"and":[21,187,197,220,227],"a":[22,41,94,120,160,169,214],"publication":[23],"bias":[24],"toward":[25],"positive":[26],"results":[27],"often":[28],"hinder":[29],"accurate":[30],"biological":[31,78],"activity":[32,79,150,234],"prediction.":[33,235],"To":[34,104],"address":[35],"this":[36],"challenge,":[37],"we":[38],"introduce":[39],"InertDB,":[40],"comprehensive":[42,170],"database":[43],"comprising":[44],"3,205":[45],"curated":[46,203],"inactive":[47,115,155,174,204],"compounds":[48,116,205],"(CICs)":[49],"identified":[50],"through":[51],"rigorous":[52],"review":[53],"over":[55],"4.6":[56],"million":[57],"compound":[58,156],"records":[59],"in":[60,163],"PubChem.":[61],"CIC":[62,128],"selection":[63],"prioritized":[64],"bioassay":[65,194],"diversity,":[66],"determined":[67],"using":[68,119],"natural":[69],"language":[70,192],"processing":[71],"(NLP)-based":[72],"clustering":[73],"metrics,":[74],"while":[75],"ensuring":[76],"minimal":[77],"across":[80],"all":[81],"evaluated":[82],"bioassays.":[83],"Notably,":[84],"97.2%":[85],"CICs":[87],"adhere":[88],"to":[89,131,217],"Rule":[91],"Five,":[93],"proportion":[95],"significantly":[96,142],"higher":[97],"than":[98],"that":[99,183],"overall":[101],"PubChem":[102],"dataset.":[103,129],"further":[105],"expand":[106],"space,":[109],"InertDB":[110,141,200,211],"also":[111],"features":[112],"64,368":[113],"generated":[114],"(GICs)":[117],"produced":[118],"deep":[121],"generative":[122,198],"AI":[123,145],"model":[124,188],"trained":[125],"Compared":[130],"conventional":[132],"approaches":[133],"such":[134],"as":[135,213],"random":[136,218],"sampling":[137,219],"or":[138],"property-matched":[139],"decoys,":[140],"improves":[143],"performance,":[146],"particularly":[147],"for":[148],"phenotypic":[149,232],"prediction":[151,185],"by":[152,167],"providing":[153,168],"reliable":[154],"sets.Scientific":[157],"contributionsInertDB":[158],"addresses":[159],"critical":[161],"gap":[162],"AI-driven":[164],"drug":[165],"discovery":[166],"repository":[171],"biologically":[173],"compounds,":[175],"effectively":[176],"resolving":[177],"limits":[184],"accuracy":[186,230],"reliability.":[189],"By":[190],"leveraging":[191],"model-based":[193],"diversity":[195],"metrics":[196],"AI,":[199],"integrates":[201],"rigorously":[202],"with":[206],"an":[207],"expanded":[208],"space.":[210],"serves":[212],"valuable":[215],"alternative":[216],"decoy":[221],"generation,":[222],"offering":[223],"improved":[224],"training":[225],"datasets":[226],"enhancing":[228],"pharmacological":[233]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}