{"id":"https://openalex.org/W4386483113","doi":"https://doi.org/10.1021/acsomega.3c05425","title":"Vismodegib Identified as a Novel COX-2 Inhibitor via Deep-Learning-Based Drug Repositioning and Molecular Docking Analysis","display_name":"Vismodegib Identified as a Novel COX-2 Inhibitor via Deep-Learning-Based Drug Repositioning and Molecular Docking Analysis","publication_year":2023,"publication_date":"2023-09-06","ids":{"openalex":"https://openalex.org/W4386483113","doi":"https://doi.org/10.1021/acsomega.3c05425","pmid":"https://pubmed.ncbi.nlm.nih.gov/37744812","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/10515398"},"language":"en","primary_location":{"id":"doi:10.1021/acsomega.3c05425","doi":"https://doi.org/10.1021/acsomega.3c05425","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.3c05425","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c05425","source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c05425","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5043175004","display_name":"Muhammad Yasir","orcid":"https://orcid.org/0000-0002-5694-5084","observed_orcids":["https://orcid.org/0000-0002-5694-5084"]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Muhammad Yasir","raw_affiliation_strings":["Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100428885","display_name":"Jinyoung Park","orcid":"https://orcid.org/0000-0001-6913-7556","observed_orcids":["https://orcid.org/0000-0001-6913-7556"]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jinyoung Park","raw_affiliation_strings":["Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110608058","display_name":"Eun\u2010Taek Han","orcid":"https://orcid.org/0000-0003-1962-7199","observed_orcids":["https://orcid.org/0000-0003-1962-7199"]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Eun-Taek Han","raw_affiliation_strings":["Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091654903","display_name":"Won Sun Park","orcid":"https://orcid.org/0000-0001-5868-3797","observed_orcids":["https://orcid.org/0000-0001-5868-3797"]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Won Sun Park","raw_affiliation_strings":["Department of Physiology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physiology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025058637","display_name":"Jin\u2010Hee Han","orcid":"https://orcid.org/0000-0003-0836-6675","observed_orcids":["https://orcid.org/0000-0003-0836-6675"]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jin-Hee Han","raw_affiliation_strings":["Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine, Chuncheon 24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112577886","display_name":"Yong-Soo Kwon","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yong-Soo Kwon","raw_affiliation_strings":["College of Pharmacy, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058720917","display_name":"Hee Jae Lee","orcid":"https://orcid.org/0000-0002-7816-6444","observed_orcids":["https://orcid.org/0000-0002-7816-6444"]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Hee-Jae Lee","raw_affiliation_strings":["Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072733589","display_name":"Wanjoo Chun","orcid":"https://orcid.org/0000-0003-1984-3545","observed_orcids":["https://orcid.org/0000-0003-1984-3545"]},"institutions":[{"id":"https://openalex.org/I165507594","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17","country_code":"KR","type":"education","lineage":["https://openalex.org/I165507594"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Wanjoo Chun","raw_affiliation_strings":["Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0003-1984-3545","affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Kangwon National University School of Medicine, Chuncheon24341, Republic of Korea","institution_ids":["https://openalex.org/I165507594"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5072733589"],"corresponding_institution_ids":["https://openalex.org/I165507594"],"apc_list":{"value":1685,"currency":"USD","value_usd":1685},"apc_paid":{"value":1685,"currency":"USD","value_usd":1685},"fwci":1.8631,"has_fulltext":true,"cited_by_count":21,"citation_normalized_percentile":{"value":0.87182561,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"8","issue":"37","first_page":"34160","last_page":"34170"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10678","display_name":"Inflammatory mediators and NSAID effects","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"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/vismodegib","display_name":"vismodegib","score":0.9940000176429749},{"id":"https://openalex.org/keywords/cox-2-inhibitors","display_name":"COX-2 inhibitors","score":0.9330000281333923},{"id":"https://openalex.org/keywords/drug-repurposing","display_name":"drug repurposing","score":0.9769999980926514},{"id":"https://openalex.org/keywords/deep-learning","display_name":"deep learning","score":0.6439999938011169},{"id":"https://openalex.org/keywords/graph-convolutional-networks","display_name":"graph convolutional networks","score":0.8180000185966492},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.7599999904632568},{"id":"https://openalex.org/keywords/fda-approved-drugs","display_name":"FDA-approved drugs","score":0.7870000004768372},{"id":"https://openalex.org/keywords/dud-e","display_name":"DUD-E","score":0.8019999861717224},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.8230000138282776},{"id":"https://openalex.org/keywords/celecoxib","display_name":"celecoxib","score":0.9319999814033508},{"id":"https://openalex.org/keywords/ibuprofen","display_name":"ibuprofen","score":0.9980000257492065},{"id":"https://openalex.org/keywords/hedgehog-signaling","display_name":"Hedgehog signaling","score":0.6710000038146973},{"id":"https://openalex.org/keywords/smoothened-receptor","display_name":"Smoothened receptor","score":0.6209999918937683}],"concepts":[{"id":"https://openalex.org/C2779545874","wikidata":"https://www.wikidata.org/wiki/Q2070286","display_name":"Vismodegib","level":4,"score":0.9502109289169312},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.5743381381034851},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.5412395596504211},{"id":"https://openalex.org/C145837895","wikidata":"https://www.wikidata.org/wiki/Q18031607","display_name":"Smoothened","level":4,"score":0.5277215838432312},{"id":"https://openalex.org/C88498014","wikidata":"https://www.wikidata.org/wiki/Q14859918","display_name":"Hedgehog signaling pathway","level":3,"score":0.46885570883750916},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.4381401836872101},{"id":"https://openalex.org/C2776467144","wikidata":"https://www.wikidata.org/wiki/Q408801","display_name":"Celecoxib","level":2,"score":0.43558263778686523},{"id":"https://openalex.org/C2777031258","wikidata":"https://www.wikidata.org/wiki/Q377458","display_name":"COX-2 inhibitor","level":4,"score":0.4286273717880249},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.36347126960754395},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.34651148319244385},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2952132821083069},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.27990710735321045},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2516631484031677},{"id":"https://openalex.org/C2779689624","wikidata":"https://www.wikidata.org/wiki/Q410251","display_name":"Cyclooxygenase","level":3,"score":0.17131006717681885},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.10236665606498718},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/acsomega.3c05425","doi":"https://doi.org/10.1021/acsomega.3c05425","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.3c05425","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c05425","source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:10515398","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10515398","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10515398/pdf/ao3c05425.pdf","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,"listed_in":[],"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"Text"},{"id":"pmid:37744812","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37744812","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,"listed_in":[],"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":"ACS omega","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:8d171c83adbc464eb7d8b2a66588143a","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/8d171c83adbc464eb7d8b2a66588143a","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,"listed_in":[],"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":"ACS Omega, Vol 8, Iss 37, Pp 34160-34170 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1021/acsomega.3c05425","doi":"https://doi.org/10.1021/acsomega.3c05425","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.3c05425","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acsomega.3c05425","source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.9074000120162964,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1089275217","display_name":null,"funder_award_id":"2021-R1A4A1031574","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G6101735710","display_name":null,"funder_award_id":"24341","funder_id":"https://openalex.org/F4320321248","funder_display_name":"Kangwon National University"}],"funders":[{"id":"https://openalex.org/F4320321248","display_name":"Kangwon National University","ror":"https://ror.org/01mh5ph17"},{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"},{"id":"https://openalex.org/F4320337400","display_name":"Division of Environmental Biology","ror":"https://ror.org/03g87he71"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4386483113.pdf","grobid_xml":"https://content.openalex.org/works/W4386483113.grobid-xml"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W1901616594","https://openalex.org/W1968319881","https://openalex.org/W2006577697","https://openalex.org/W2071890540","https://openalex.org/W2122258326","https://openalex.org/W2126466142","https://openalex.org/W2132629607","https://openalex.org/W2172012214","https://openalex.org/W2409146003","https://openalex.org/W2521444171","https://openalex.org/W2783897572","https://openalex.org/W2889300381","https://openalex.org/W2938101840","https://openalex.org/W2951512731","https://openalex.org/W2969715170","https://openalex.org/W2972418846","https://openalex.org/W2982872869","https://openalex.org/W3017154096","https://openalex.org/W3022575312","https://openalex.org/W3023126697","https://openalex.org/W3041306552","https://openalex.org/W3092557015","https://openalex.org/W3106138259","https://openalex.org/W3182055317","https://openalex.org/W3189831819","https://openalex.org/W3193638860","https://openalex.org/W3202939305","https://openalex.org/W3208898778","https://openalex.org/W3210388045","https://openalex.org/W4210705239","https://openalex.org/W4224279656","https://openalex.org/W4281893304","https://openalex.org/W4313585439","https://openalex.org/W4323807713","https://openalex.org/W4361272720","https://openalex.org/W4364375511","https://openalex.org/W4377157224","https://openalex.org/W4378575566"],"related_works":["https://openalex.org/W4392952422","https://openalex.org/W3090125556","https://openalex.org/W4414067867","https://openalex.org/W4406287644","https://openalex.org/W7163405012","https://openalex.org/W2955590465","https://openalex.org/W4407166209","https://openalex.org/W4390692595","https://openalex.org/W7160181344","https://openalex.org/W4403489942"],"abstract_inverted_index":{"Artificial":[0],"intelligence":[1],"algorithms":[2],"have":[3],"been":[4],"increasingly":[5],"applied":[6,88],"in":[7],"drug":[8,17,45],"development":[9],"due":[10],"to":[11,21,41,74,89,127,131,146,207],"their":[12],"efficiency":[13],"and":[14,58,177,209,224],"effectiveness.":[15],"Deep-learning-based":[16],"repurposing":[18],"can":[19,216,226],"contribute":[20],"the":[22,64,95,100,105,111,121,142,151,157,169,173,180,213,219],"identification":[23],"of":[24,56,104,161,172,183,222],"novel":[25,48,231],"therapeutic":[26],"applications":[27],"for":[28,47],"drugs":[29,107],"with":[30,168],"other":[31],"indications.":[32],"The":[33],"current":[34],"study":[35],"used":[36,228],"a":[37,76,80,91,191,200,230],"trained":[38,112],"deep-learning":[39,113,214],"model":[40,84,93,215],"screen":[42],"an":[43,116],"FDA-approved":[44,106],"library":[46],"COX-2":[49,52,101,148,158,174,184,203,232],"inhibitors.":[50],"Reference":[51],"data":[53,97],"sets,":[54],"composed":[55],"active":[57],"decoy":[59],"compounds,":[60],"were":[61,72,144],"obtained":[62],"from":[63,85,94,141],"DUD-E":[65,96],"database.":[66],"To":[67,155],"extract":[68],"molecular":[69,163],"features,":[70],"compounds":[71,136,171],"subjected":[73],"RDKit,":[75],"cheminformatic":[77],"toolkit.":[78],"GraphConvMol,":[79],"graph":[81],"convolutional":[82],"network":[83],"DeepChem,":[86],"was":[87,108,129,165,186],"obtain":[90],"predictive":[92],"sets.":[98],"Then,":[99],"inhibitory":[102,204],"potential":[103,140],"predicted":[109,130],"using":[110,190],"model.":[114],"Vismodegib,":[115],"anticancer":[117],"agent":[118],"that":[119,137,197],"inhibits":[120],"hedgehog":[122],"signaling":[123],"pathway":[124],"by":[125],"binding":[126],"smoothened,":[128],"inhibit":[132],"COX-2.":[133],"Noticeably,":[134],"some":[135],"exhibit":[138],"high":[139],"prediction":[143,152],"known":[145],"be":[147,227],"inhibitors,":[149],"indicating":[150],"model's":[153],"liability.":[154],"confirm":[156],"inhibition":[159,185],"activity":[160,205],"vismodegib,":[162],"docking":[164],"carried":[166,188],"out":[167,189],"reference":[170],"inhibitor,":[175],"celecoxib,":[176],"ibuprofen.":[178,210],"Furthermore,":[179],"experimental":[181],"examination":[182],"also":[187],"cell":[192],"culture":[193],"study.":[194],"Results":[195],"showed":[196],"vismodegib":[198,225],"exhibited":[199],"highly":[201],"comparable":[202],"compared":[206],"celecoxib":[208],"In":[211],"conclusion,":[212],"efficiently":[217],"improve":[218],"virtual":[220],"screening":[221],"drugs,":[223],"as":[229],"inhibitor.":[233]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":1}],"updated_date":"2026-11-05T12:25:35.769452","created_date":"2023-09-07T00:00:00"}
