{"id":"https://openalex.org/W4417153223","doi":"https://doi.org/10.1038/s41598-025-28605-2","title":"Machine learning guided virtual screening of FDA approved drugs targeting GSK-3\u03b2 in Alzheimer\u2019s disease","display_name":"Machine learning guided virtual screening of FDA approved drugs targeting GSK-3\u03b2 in Alzheimer\u2019s disease","publication_year":2025,"publication_date":"2025-12-07","ids":{"openalex":"https://openalex.org/W4417153223","doi":"https://doi.org/10.1038/s41598-025-28605-2","pmid":"https://pubmed.ncbi.nlm.nih.gov/41354678"},"language":"en","primary_location":{"id":"doi:10.1038/s41598-025-28605-2","doi":"https://doi.org/10.1038/s41598-025-28605-2","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41598-025-28605-2","pdf_url":"https://www.nature.com/articles/s41598-025-28605-2_reference.pdf","source":{"id":"https://openalex.org/S196734849","display_name":"Scientific Reports","issn_l":"2045-2322","issn":["2045-2322"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","doyens","jufo-1","ki-jl-1","medline","norway-1"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"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":"Scientific Reports","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.nature.com/articles/s41598-025-28605-2_reference.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113512431","display_name":"B.S. Hemanth Kumar","orcid":"https://orcid.org/0009-0006-3115-8849","observed_orcids":["https://orcid.org/0009-0006-3115-8849"]},"institutions":[{"id":"https://openalex.org/I302410947","display_name":"M S Ramaiah University of Applied Sciences","ror":"https://ror.org/02anh8x74","country_code":"IN","type":"education","lineage":["https://openalex.org/I302410947"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Bandral Sunil Kumar","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India","institution_ids":["https://openalex.org/I302410947"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113320795","display_name":"Basavana Gowda Hosur Dinesh","orcid":"https://orcid.org/0000-0002-2306-4969","observed_orcids":["https://orcid.org/0000-0002-2306-4969"]},"institutions":[{"id":"https://openalex.org/I302410947","display_name":"M S Ramaiah University of Applied Sciences","ror":"https://ror.org/02anh8x74","country_code":"IN","type":"education","lineage":["https://openalex.org/I302410947"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Basavana Gowda Hosur Dinesh","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India","institution_ids":["https://openalex.org/I302410947"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116714844","display_name":"Srinivas Ganjipete","orcid":"https://orcid.org/0009-0005-6692-1843","observed_orcids":["https://orcid.org/0009-0005-6692-1843"]},"institutions":[{"id":"https://openalex.org/I302410947","display_name":"M S Ramaiah University of Applied Sciences","ror":"https://ror.org/02anh8x74","country_code":"IN","type":"education","lineage":["https://openalex.org/I302410947"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Srinivas Ganjipete","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India","institution_ids":["https://openalex.org/I302410947"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056445079","display_name":"Mohankumar Ramar","orcid":"https://orcid.org/0000-0003-2047-9808","observed_orcids":["https://orcid.org/0000-0003-2047-9808"]},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mohankumar Ramar","raw_affiliation_strings":["Department of Pharmaceutical Sciences, UConn School of Pharmacy, Storrs, CT-06269, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, UConn School of Pharmacy, Storrs, CT-06269, USA","institution_ids":["https://openalex.org/I140172145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031449382","display_name":"Damodar Nayak Ammunje","orcid":"https://orcid.org/0000-0002-3904-4700","observed_orcids":["https://orcid.org/0000-0002-3904-4700"]},"institutions":[{"id":"https://openalex.org/I302410947","display_name":"M S Ramaiah University of Applied Sciences","ror":"https://ror.org/02anh8x74","country_code":"IN","type":"education","lineage":["https://openalex.org/I302410947"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Damodar Nayak Ammunje","raw_affiliation_strings":["Department of Pharmacology, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India","institution_ids":["https://openalex.org/I302410947"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017441455","display_name":"Selvaraj Kunjiappan","orcid":"https://orcid.org/0000-0002-6741-5118","observed_orcids":["https://orcid.org/0000-0002-6741-5118"]},"institutions":[{"id":"https://openalex.org/I144614875","display_name":"Alliance University","ror":"https://ror.org/03f4gsr42","country_code":"IN","type":"education","lineage":["https://openalex.org/I144614875"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Selvaraj Kunjiappan","raw_affiliation_strings":["Department of Biotechnology, Alliance University, Anekal, Bengaluru, Karnataka, 562106, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Alliance University, Anekal, Bengaluru, Karnataka, 562106, India","institution_ids":["https://openalex.org/I144614875"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041889107","display_name":"Kumarappan Chidambaram","orcid":"https://orcid.org/0000-0002-7981-4562","observed_orcids":["https://orcid.org/0000-0002-7981-4562"]},"institutions":[{"id":"https://openalex.org/I82952536","display_name":"King Khalid University","ror":"https://ror.org/052kwzs30","country_code":"SA","type":"education","lineage":["https://openalex.org/I82952536"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Kumarappan Chidambaram","raw_affiliation_strings":["Department of Pharmacology, College of Pharmacy, King Khalid University, Abha, 62529, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, College of Pharmacy, King Khalid University, Abha, 62529, Saudi Arabia","institution_ids":["https://openalex.org/I82952536"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089380977","display_name":"Parasuraman Pavadai","orcid":"https://orcid.org/0000-0002-0779-4750","observed_orcids":["https://orcid.org/0000-0002-0779-4750"]},"institutions":[{"id":"https://openalex.org/I302410947","display_name":"M S Ramaiah University of Applied Sciences","ror":"https://ror.org/02anh8x74","country_code":"IN","type":"education","lineage":["https://openalex.org/I302410947"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Parasuraman Pavadai","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India. pvpram@gmail.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University of Applied Sciences, Bengaluru, Karnataka, 560054, India. pvpram@gmail.com","institution_ids":["https://openalex.org/I302410947"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5089380977"],"corresponding_institution_ids":["https://openalex.org/I302410947"],"apc_list":{"value":2690,"currency":"USD","value_usd":2690},"apc_paid":{"value":2690,"currency":"USD","value_usd":2690},"fwci":2.9776,"has_fulltext":true,"cited_by_count":6,"citation_normalized_percentile":{"value":0.92419854,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"15","issue":"1","first_page":"45762","last_page":"45762"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"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":0.9984999895095825,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.000699999975040555,"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"}},{"id":"https://openalex.org/T10086","display_name":"Alzheimer's disease research and treatments","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/2737","display_name":"Physiology"},"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/alzheimer-s-disease","display_name":"Alzheimer's disease","score":0.9980000257492065},{"id":"https://openalex.org/keywords/gsk-3beta-inhibitors","display_name":"GSK-3\u03b2 inhibitors","score":0.9290000200271606},{"id":"https://openalex.org/keywords/drug-repurposing","display_name":"drug repurposing","score":0.996999979019165},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.9049999713897705},{"id":"https://openalex.org/keywords/fda-approved-drugs","display_name":"FDA-approved drugs","score":0.9829999804496765},{"id":"https://openalex.org/keywords/dolutegravir","display_name":"dolutegravir","score":0.9160000085830688},{"id":"https://openalex.org/keywords/random-forest","display_name":"random forest","score":0.640999972820282},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.9179999828338623},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"molecular dynamics","score":0.7599999904632568},{"id":"https://openalex.org/keywords/admet-properties","display_name":"ADMET properties","score":0.9470000267028809},{"id":"https://openalex.org/keywords/homo-lumo-gap","display_name":"HOMO-LUMO gap","score":0.9459999799728394},{"id":"https://openalex.org/keywords/protein-ligand-interactions","display_name":"protein-ligand interactions","score":0.5920000076293945},{"id":"https://openalex.org/keywords/glycogen-synthase-kinase-3beta","display_name":"glycogen synthase kinase-3\u03b2","score":0.8240000009536743}],"concepts":[{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.7562000155448914},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.6736000180244446},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6635000109672546},{"id":"https://openalex.org/C2779502633","wikidata":"https://www.wikidata.org/wiki/Q937224","display_name":"Dolutegravir","level":5,"score":0.657800018787384},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6075000166893005},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.5995000004768372},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5699999928474426},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.5386999845504761},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4977000057697296},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4830999970436096},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.48159998655319214},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.45320001244544983},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.427700012922287},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.42559999227523804},{"id":"https://openalex.org/C70518039","wikidata":"https://www.wikidata.org/wiki/Q16000077","display_name":"Dimensionality reduction","level":2,"score":0.382099986076355},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.3522000014781952},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.33980000019073486},{"id":"https://openalex.org/C3020225094","wikidata":"https://www.wikidata.org/wiki/Q80091","display_name":"Area under curve","level":3,"score":0.33399999141693115},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3199000060558319},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.30230000615119934},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.2955000102519989},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2928999960422516},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.28619998693466187},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.2721000015735626},{"id":"https://openalex.org/C136389625","wikidata":"https://www.wikidata.org/wiki/Q334384","display_name":"Supervised learning","level":3,"score":0.271699994802475},{"id":"https://openalex.org/C97385483","wikidata":"https://www.wikidata.org/wiki/Q16954980","display_name":"Deep belief network","level":3,"score":0.2572999894618988},{"id":"https://openalex.org/C2778533338","wikidata":"https://www.wikidata.org/wiki/Q7935148","display_name":"Virtual patient","level":2,"score":0.25440001487731934},{"id":"https://openalex.org/C164085508","wikidata":"https://www.wikidata.org/wiki/Q4811327","display_name":"Matthews correlation coefficient","level":3,"score":0.2513999938964844}],"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":"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":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","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":"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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014486","descriptor_name":"United States Food and Drug Administration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017277","descriptor_name":"Drug Approval","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1038/s41598-025-28605-2","doi":"https://doi.org/10.1038/s41598-025-28605-2","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41598-025-28605-2","pdf_url":"https://www.nature.com/articles/s41598-025-28605-2_reference.pdf","source":{"id":"https://openalex.org/S196734849","display_name":"Scientific Reports","issn_l":"2045-2322","issn":["2045-2322"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","doyens","jufo-1","ki-jl-1","medline","norway-1"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"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":"Scientific Reports","raw_type":"journal-article"},{"id":"pmid:41354678","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41354678","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":"Scientific reports","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:40d49e39d02b44a58fc506f4defdcea6","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/40d49e39d02b44a58fc506f4defdcea6","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":"Scientific Reports, Vol 15, Iss 1, Pp 1-15 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12756328","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12756328/","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,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Sci Rep","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1038/s41598-025-28605-2","doi":"https://doi.org/10.1038/s41598-025-28605-2","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41598-025-28605-2","pdf_url":"https://www.nature.com/articles/s41598-025-28605-2_reference.pdf","source":{"id":"https://openalex.org/S196734849","display_name":"Scientific Reports","issn_l":"2045-2322","issn":["2045-2322"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","doyens","jufo-1","ki-jl-1","medline","norway-1"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"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":"Scientific Reports","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.9763000011444092,"id":"https://metadata.un.org/sdg/3"}],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5955074327","display_name":null,"funder_award_id":"RGP.2/189/46","funder_id":"https://openalex.org/F4320324433","funder_display_name":"King Khalid University"}],"funders":[{"id":"https://openalex.org/F4320324433","display_name":"King Khalid University","ror":"https://ror.org/052kwzs30"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4417153223.pdf","grobid_xml":"https://content.openalex.org/works/W4417153223.grobid-xml"},"referenced_works_count":52,"referenced_works":["https://openalex.org/W1567624342","https://openalex.org/W1723075608","https://openalex.org/W2048697945","https://openalex.org/W2079639517","https://openalex.org/W2148809858","https://openalex.org/W2209508054","https://openalex.org/W2462961126","https://openalex.org/W2780866996","https://openalex.org/W2789238556","https://openalex.org/W2791355014","https://openalex.org/W2884771945","https://openalex.org/W2894531156","https://openalex.org/W2911964244","https://openalex.org/W2927518399","https://openalex.org/W2965837582","https://openalex.org/W2970198780","https://openalex.org/W2976060980","https://openalex.org/W3089894183","https://openalex.org/W3117406310","https://openalex.org/W3127162782","https://openalex.org/W3130727496","https://openalex.org/W3152939161","https://openalex.org/W3164693126","https://openalex.org/W3175687624","https://openalex.org/W3185184038","https://openalex.org/W3186714300","https://openalex.org/W3192723416","https://openalex.org/W4206508717","https://openalex.org/W4231939294","https://openalex.org/W4280490353","https://openalex.org/W4293102053","https://openalex.org/W4319455836","https://openalex.org/W4319825745","https://openalex.org/W4323832104","https://openalex.org/W4324309277","https://openalex.org/W4367834163","https://openalex.org/W4379054377","https://openalex.org/W4379470370","https://openalex.org/W4385751831","https://openalex.org/W4390824981","https://openalex.org/W4391346150","https://openalex.org/W4391985998","https://openalex.org/W4393982116","https://openalex.org/W4401560172","https://openalex.org/W4402808233","https://openalex.org/W4403034750","https://openalex.org/W4405653627","https://openalex.org/W4406337338","https://openalex.org/W4407752410","https://openalex.org/W4410299635","https://openalex.org/W4413824347","https://openalex.org/W6930678873"],"related_works":[],"abstract_inverted_index":{"Alzheimer\u2019s":[0],"disease":[1],"(AD)":[2],"remains":[3],"one":[4],"of":[5,58,83,105,140,198,252],"the":[6,102,137,143,178,250],"most":[7,71],"challenging":[8],"neurodegenerative":[9],"disorders,":[10],"with":[11,119,136,171],"limited":[12],"therapeutic":[13],"options":[14],"and":[15,54,67,108,132,168,186,214,236,243],"high":[16,133],"failure":[17],"rates":[18],"in":[19,48],"clinical":[20],"trials.":[21],"This":[22],"work":[23],"developed":[24],"a":[25,31,45,56,230],"drug":[26],"repurposing":[27],"pipeline":[28],"powered":[29],"by":[30,77,203],"machine":[32],"learning":[33],"(ML)":[34],"model":[35],"to":[36],"find":[37],"possible":[38,190],"glycogen":[39],"synthase":[40],"kinase-3":[41],"beta":[42],"(GSK-3\u03b2)":[43],"inhibitors,":[44],"crucial":[46,172],"target":[47],"AD":[49,235],"pathogenesis.":[50],"We":[51],"selected,":[52],"pre-processed,":[53],"optimized":[55],"dataset":[57],"4,087":[59],"experimentally":[60],"verified":[61],"GSK-3\u03b2":[62],"inhibitors":[63],"using":[64,113],"dimensionality":[65],"reduction":[66],"descriptor":[68],"creation.":[69],"The":[70],"excellent":[72],"prediction":[73],"performance":[74],"was":[75,201],"obtained":[76],"Random":[78],"Forest":[79],"(100":[80],"descriptors)":[81],"out":[82,176],"six":[84],"supervised":[85],"ML":[86],"algorithms":[87],"that":[88,217,227],"were":[89,125],"studied":[90],"(R":[91],"2":[92],"=":[93,96,99],"0.8178,":[94],"RMSE":[95],"0.8118,":[97],"MAE":[98],"0.6084).":[100],"Following":[101],"virtual":[103],"screening":[104],"1,616":[106],"Food":[107],"Drug":[109],"Administration":[110],"(FDA)-approved":[111],"drugs":[112],"this":[114],"refined":[115],"model,":[116],"many":[117],"compounds":[118],"projected":[120],"IC\u2085\u2080":[121],"<":[122],"500":[123],"nM":[124],"found.":[126],"Docking":[127],"experiments":[128],"showed":[129],"insightful":[130],"interactions":[131],"binding":[134],"affinities":[135],"active-site":[138],"residues":[139],"GSK-3\u03b2.":[141],"With":[142],"best":[144],"docking":[145],"score":[146],"(\u20139.3":[147],"kcal/mol),":[148],"stable":[149],"molecular":[150],"dynamics":[151],"(Average":[152],"RMSD":[153],"values":[154],"(1000":[155],"ns):":[156],"protein,":[157],"2.23":[158],"\u00b1":[159,165],"0.93":[160],"\u00c5;":[161],"protein\u2013ligand":[162,221],"complex,":[163],"1.40":[164],"0.43":[166],"\u00c5)":[167],"long-lasting":[169],"contacts":[170],"residues,":[173],"dolutegravir":[174,228],"stood":[175],"among":[177],"top":[179],"choices.":[180],"ADMET":[181],"profiling":[182],"validated":[183],"good":[184],"pharmacokinetics":[185],"safety":[187],"characteristics;":[188],"however,":[189],"hepatotoxicity":[191],"needs":[192],"more":[193],"research.":[194],"A":[195],"HOMO\u2013LUMO":[196],"gap":[197],"3.07":[199],"eV":[200],"found":[202],"density":[204],"functional":[205],"theory":[206],"(DFT)":[207],"analysis,":[208],"indicating":[209],"robust":[210],"electron":[211],"transport":[212],"characteristics":[213],"balanced":[215],"reactivity":[216],"are":[218],"favorable":[219],"for":[220],"interaction.":[222],"Together,":[223],"these":[224],"findings":[225],"show":[226],"is":[229],"potential":[231],"repurposable":[232],"option":[233],"against":[234],"how":[237],"integrative":[238],"ML,":[239],"docking,":[240],"MD,":[241],"ADMET,":[242],"quantum":[244],"chemistry":[245],"techniques":[246],"may":[247],"speed":[248],"up":[249],"identification":[251],"new":[253],"drugs.":[254]},"counts_by_year":[{"year":2026,"cited_by_count":6}],"updated_date":"2026-10-02T10:15:12.560889","created_date":"2025-12-07T00:00:00"}
