{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T20:47:45Z","timestamp":1766436465788,"version":"3.48.0"},"reference-count":57,"publisher":"Public Library of Science (PLoS)","issue":"12","license":[{"start":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T00:00:00Z","timestamp":1766361600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Changde Science and Technology Bureau","award":["Changke Han [2022] No. 51"],"award-info":[{"award-number":["Changke Han [2022] No. 51"]}]}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>Alzheimer\u2019s disease (AD) remains a significant challenge in diagnosis and treatment, with current methods insufficient for early detection. A major obstacle is the lack of effective imaging agents targeting the Tau protein, which plays a key role in AD pathology. To address this, we developed a computational methodology for selecting F-18 labeled drug candidates from a library of CNS-penetrant compounds curated from literature and databases. The library, consisting of 977 compounds, was evaluated based on clinical data, target proteins, pathways, toxicity, and other relevant factors. We implemented Python-based algorithms to select the top 39 compounds from virtual screening results, prioritizing those with optimal Tau binding affinity and BBB permeability. Additionally, we developed an algorithm to identify F-18 labeling candidates that maintain their biological activity post-labeling. We then performed virtual screening of an F-18 labeled drug library and selected the top 3 compounds based on stability and imaging potential. The selected compounds exhibited molecular weights of 350\u2013520 Da, favorable logP values (2.05\u20132.72), and high BBB permeability. Our findings indicate that Drug 388 (BI-D1870), binds to Tau with a binding free energy of \u0394G\u2009=\u2009\u22128.79 kcal\/mol. Drug 416 (reported BRAF inhibitor, RG6344) shows a binding free energy of \u0394G\u2009=\u2009\u22127.91 kcal\/mol, while Drug 610 (Iloperidone\/HP 873), a D2\/5-HT2 receptor antagonist, exhibits a predicted binding free energy of \u0394G\u2009=\u2009\u22126.88 kcal\/mol with the target Tau protein respectively. Molecular dynamics simulations confirmed stable Tau-drugs interactions, with minimal RMSD fluctuations, indicating strong binding. The F-18 label enabled real-time PET imaging, allowing non-invasive tracking of the drug\u2019s binding to Tau in the brain. Our approach provides a comprehensive solution to the current limitations in Alzheimer\u2019s diagnosis by offering F-18 labeled drugs that effectively target Tau protein without compromising their biological activity, advancing both diagnostic and therapeutic strategies for AD.<\/jats:p>","DOI":"10.1371\/journal.pone.0338901","type":"journal-article","created":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T18:30:52Z","timestamp":1766428252000},"page":"e0338901","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":0,"title":["Discovery of F-18 labeled repurposed CNS drugs by computational strategy for effective tau imaging and alzheimer\u2019s diagnosis"],"prefix":"10.1371","volume":"20","author":[{"given":"Pan","family":"Tang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xuehua","family":"Chen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pingping","family":"Li","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ling","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bin","family":"Tang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jun","family":"Wen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yan","family":"Liu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Iqra","family":"Kalsoom","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-2572-5355","authenticated-orcid":true,"given":"Chong","family":"Cheng","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"340","published-online":{"date-parts":[[2025,12,22]]},"reference":[{"issue":"1","key":"pone.0338901.ref001","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1038\/s41392-024-01911-3","article-title":"Recent advances in Alzheimer\u2019s disease: Mechanisms, clinical trials and new drug development strategies","volume":"9","author":"J Zhang","year":"2024","journal-title":"Signal Transduct Target Ther"},{"issue":"3","key":"pone.0338901.ref002","first-page":"371","article-title":"Diagnosis of early Alzheimer\u2019s disease: clinical practice in 2021","volume":"8","author":"AP Porsteinsson","year":"2021","journal-title":"TjopoAsd"},{"key":"pone.0338901.ref003","volume-title":"Development of radiopharmaceuticals for Alzheimer\u2019s disease","author":"O Al-Zghool"},{"issue":"9","key":"pone.0338901.ref004","doi-asserted-by":"crossref","DOI":"10.1016\/S2214-109X(24)00264-X","article-title":"The global macroeconomic burden of Alzheimer\u2019s disease and other dementias: estimates and projections for 152 countries or territories","volume":"12","author":"S Chen","year":"2024","journal-title":"Lancet Glob Health"},{"issue":"7","key":"pone.0338901.ref005","doi-asserted-by":"crossref","first-page":"1489","DOI":"10.4103\/1673-5374.385847","article-title":"Targeting tau in Alzheimer\u2019s disease: from mechanisms to clinical therapy","volume":"19","author":"J Ye","year":"2024","journal-title":"Neural Regen Res"},{"issue":"1","key":"pone.0338901.ref006","doi-asserted-by":"crossref","DOI":"10.1002\/alz.14338","article-title":"Updated appropriate use criteria for amyloid and tau PET: A report from the Alzheimer\u2019s Association and Society for Nuclear Medicine and Molecular Imaging Workgroup","volume":"21","author":"GD Rabinovici","year":"2025","journal-title":"Alzheimers Dement"},{"issue":"21","key":"pone.0338901.ref007","doi-asserted-by":"crossref","first-page":"12841","DOI":"10.3390\/ijms232112841","article-title":"Phosphorylated Tau in Alzheimer\u2019s Disease and Other Tauopathies","volume":"23","author":"P Rawat","year":"2022","journal-title":"Int J Mol Sci"},{"issue":"1","key":"pone.0338901.ref008","doi-asserted-by":"crossref","first-page":"2908","DOI":"10.1038\/s41467-024-47286-5","article-title":"Plasma brain-derived tau is an amyloid-associated neurodegeneration biomarker in Alzheimer\u2019s disease","volume":"15","author":"F Gonzalez-Ortiz","year":"2024","journal-title":"Nat Commun"},{"issue":"1","key":"pone.0338901.ref009","doi-asserted-by":"crossref","first-page":"5109","DOI":"10.1038\/s41467-024-49258-1","article-title":"Ligand-based design of [18F]OXD-2314 for PET imaging in non-Alzheimer\u2019s disease tauopathies","volume":"15","author":"A Lindberg","year":"2024","journal-title":"Nat Commun"},{"issue":"17","key":"pone.0338901.ref010","doi-asserted-by":"crossref","first-page":"4203","DOI":"10.3390\/molecules29174203","article-title":"Exploring Radioiodinated Anastrozole and Epirubicin as AKT1-Targeted Radiopharmaceuticals in Breast Cancer: In Silico Analysis and Potential Therapeutic Effect with Functional Nuclear Imagining Implications","volume":"29","author":"MA Binmujlli","year":"2024","journal-title":"Molecules"},{"issue":"1","key":"pone.0338901.ref011","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1186\/s40035-022-00296-z","article-title":"Advances in the development of new biomarkers for Alzheimer\u2019s disease","volume":"11","author":"TO Klyucherev","year":"2022","journal-title":"Transl Neurodegener"},{"key":"pone.0338901.ref012","unstructured":"Alzamil Y. Advancements in PET and SPECT imaging for brain neuron receptors: Insights, challenges, and future directions. 2025."},{"issue":"2","key":"pone.0338901.ref013","first-page":"1","article-title":"Revolutionizing diagnostic precision: emerging trends and innovations in theranostics for nuclear medicine","volume":"9","author":"F Gheisari","year":"2024","journal-title":"J Med Case Rep"},{"key":"pone.0338901.ref014","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1201\/9781003302131-10","article-title":"The Role of Neuro-Imaging Biomarkers in the Early Detection of Dementia and Alzheimer\u2019s Disease","volume-title":"Exploring Medical Biotechnology-in Vivo, in Vitro, in Silico","author":"MB Mukherjee","year":"2024"},{"issue":"1","key":"pone.0338901.ref015","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1002\/ird3.35","article-title":"Radiolabeled imaging agents for Alzheimer\u2019s disease","volume":"2","author":"J Wu","year":"2023","journal-title":"iRADIOLOGY"},{"key":"pone.0338901.ref016","doi-asserted-by":"crossref","unstructured":"Wongso H, Harada R, Furumoto SJACN. Current progress and future directions in non-Alzheimer\u2019s disease tau PET tracers. 2025.","DOI":"10.1021\/acschemneuro.4c00319"},{"issue":"6","key":"pone.0338901.ref017","doi-asserted-by":"crossref","first-page":"1182","DOI":"10.1021\/acschemneuro.4c00866","article-title":"Radiosynthesis, In Vitro Characterization, and In Vivo PET Neuroimaging of [18F]F-4 for Tau Protein: A First-in-Human PET Study","volume":"16","author":"A Lindberg","year":"2025","journal-title":"ACS Chem Neurosci"},{"key":"pone.0338901.ref018","doi-asserted-by":"crossref","unstructured":"Tripathi SM, Chutia P, Murray AD. Neuroimaging biomarkers in Alzheimer\u2019s disease. 2025.","DOI":"10.20944\/preprints202505.0875.v1"},{"key":"pone.0338901.ref019","first-page":"1","article-title":"Identification of novel brain penetrant GSK-3\u03b2 inhibitors toward Alzheimer\u2019s disease therapy by virtual screening, molecular docking, dynamic simulation, and MMPBSA analysis","author":"A Dasgupta","year":"2024","journal-title":"J JoBS"},{"issue":"11","key":"pone.0338901.ref020","doi-asserted-by":"crossref","first-page":"1231","DOI":"10.1136\/jnnp-2021-327370","article-title":"Blood-based high sensitivity measurements of beta-amyloid and phosphorylated tau as biomarkers of Alzheimer\u2019s disease: a focused review on recent advances","volume":"92","author":"JR Chong","year":"2021","journal-title":"J Neurol Neurosurg Psychiatry"},{"issue":"6","key":"pone.0338901.ref021","doi-asserted-by":"crossref","first-page":"1264","DOI":"10.3390\/molecules29061264","article-title":"Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules","volume":"29","author":"M Gupta","year":"2024","journal-title":"Molecules"},{"issue":"5","key":"pone.0338901.ref022","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1038\/s43587-023-00403-3","article-title":"Blood biomarkers for Alzheimer\u2019s disease in clinical practice and trials","volume":"3","author":"O Hansson","year":"2023","journal-title":"Nat Aging"},{"issue":"1","key":"pone.0338901.ref023","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1186\/s13024-023-00605-8","article-title":"Plasma phospho-tau in Alzheimer\u2019s disease: towards diagnostic and therapeutic trial applications","volume":"18","author":"F Gonzalez-Ortiz","year":"2023","journal-title":"Mol Neurodegener"},{"issue":"8","key":"pone.0338901.ref024","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1016\/S1474-4422(22)00168-5","article-title":"Tau biomarkers in Alzheimer\u2019s disease: towards implementation in clinical practice and trials","volume":"21","author":"R Ossenkoppele","year":"2022","journal-title":"Lancet Neurol"},{"issue":"3","key":"pone.0338901.ref025","doi-asserted-by":"crossref","first-page":"1152","DOI":"10.1093\/brain\/awac407","article-title":"Brain-derived tau: a novel blood-based biomarker for Alzheimer\u2019s disease-type neurodegeneration","volume":"146","author":"F Gonzalez-Ortiz","year":"2023","journal-title":"Brain"},{"issue":"3","key":"pone.0338901.ref026","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/j.neurol.2022.09.003","article-title":"Overview of the blood biomarkers in Alzheimer\u2019s disease: Promises and challenges","volume":"179","author":"C Delaby","year":"2023","journal-title":"Rev Neurol (Paris)"},{"issue":"3","key":"pone.0338901.ref027","doi-asserted-by":"crossref","DOI":"10.1002\/ddr.22184","article-title":"In vitro and in silico investigation of FDA-approved drugs to be repurposed against Alzheimer\u2019s disease","volume":"85","author":"D Akkaya","year":"2024","journal-title":"Drug Dev Res"},{"issue":"6","key":"pone.0338901.ref028","doi-asserted-by":"crossref","first-page":"1232","DOI":"10.3390\/molecules29061232","article-title":"Identification of Potent Acetylcholinesterase Inhibitors as New Candidates for Alzheimer Disease via Virtual Screening, Molecular Docking, Dynamic Simulation, and Molecular Mechanics-Poisson-Boltzmann Surface Area Calculations","volume":"29","author":"HY Chennai","year":"2024","journal-title":"Molecules"},{"issue":"1","key":"pone.0338901.ref029","doi-asserted-by":"crossref","first-page":"509","DOI":"10.1080\/07391102.2023.2201838","article-title":"Virtual screening and molecular dynamics simulation approach for the identification of potential multi-target directed ligands for the treatment of Alzheimer\u2019s disease","volume":"42","author":"K Jangid","year":"2024","journal-title":"J Biomol Struct Dyn"},{"key":"pone.0338901.ref030","doi-asserted-by":"crossref","unstructured":"Wibawa THA, Rattyananda BS, Setiadi Y, Widyasari EM, Sriyani ME, Wongso H. Molecular docking study of pramipexole derivatives as radiopharmaceutical candidates for brain imaging. In: E3S Web of Conferences, 2024.","DOI":"10.1051\/e3sconf\/202450303001"},{"key":"pone.0338901.ref031","article-title":"Exploring multitarget molecular mechanisms of cannabidiol in Alzheimer\u2019s disease treatment using molecular simulations and modeling","author":"X Bi","year":"2025","journal-title":"J Alzheimers Dis"},{"issue":"2","key":"pone.0338901.ref032","doi-asserted-by":"crossref","DOI":"10.3329\/bjp.v8i2.13886","article-title":"Computational drug discovery of potential TAU protein kinase I inhibitors using in silico docking studies","volume":"8","author":"A Madeswaran","year":"2013","journal-title":"Bangladesh J Pharmacol"},{"issue":"1","key":"pone.0338901.ref033","doi-asserted-by":"crossref","first-page":"5451","DOI":"10.1038\/s41467-022-32951-4","article-title":"Structure-based discovery of small molecules that disaggregate Alzheimer\u2019s disease tissue derived tau fibrils in vitro","volume":"13","author":"PM Seidler","year":"2022","journal-title":"Nat Commun"},{"issue":"1","key":"pone.0338901.ref034","doi-asserted-by":"crossref","first-page":"13398","DOI":"10.1038\/s41598-023-40160-2","article-title":"Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management","volume":"13","author":"PC Agu","year":"2023","journal-title":"Sci Rep"},{"issue":"2","key":"pone.0338901.ref035","doi-asserted-by":"crossref","first-page":"146","DOI":"10.2174\/157340911795677602","article-title":"Molecular docking: a powerful approach for structure-based drug discovery","volume":"7","author":"X-Y Meng","year":"2011","journal-title":"Curr Comput Aided Drug Des"},{"key":"pone.0338901.ref036","doi-asserted-by":"crossref","first-page":"102829","DOI":"10.1016\/j.sbi.2024.102829","article-title":"Structure-based virtual screening of vast chemical space as a starting point for drug discovery","volume":"87","author":"J Carlsson","year":"2024","journal-title":"Curr Opin Struct Biol"},{"issue":"1","key":"pone.0338901.ref037","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1007\/s10822-024-00557-1","article-title":"Molecular dynamics simulations as a guide for modulating small molecule aggregation","volume":"38","author":"A Nesabi","year":"2024","journal-title":"J Comput Aided Mol Des"},{"issue":"18","key":"pone.0338901.ref038","doi-asserted-by":"crossref","first-page":"7246","DOI":"10.1080\/07391102.2020.1803967","article-title":"Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2","volume":"39","author":"H Khelfaoui","year":"2021","journal-title":"J Biomol Struct Dyn"},{"key":"pone.0338901.ref039","doi-asserted-by":"crossref","DOI":"10.3389\/fnins.2018.01017","article-title":"Tau and mTOR: The hotspots for multifarious diseases in Alzheimer\u2019s development","volume":"12","author":"Z Mueed","year":"2019","journal-title":"Frontiers in Neuroscience"},{"key":"pone.0338901.ref040","article-title":"4-(Difluoromethyl)-5-(4-((3R,5S)-3,5-dimethylmorpholino)-6-((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)pyridin-2-amine (PQR626), a potent, orally available, and brain-penetrant mTOR inhibitor for the treatment of neurological disorders","author":"C Borsari","year":"2020","journal-title":"Journal of Medicinal Chemistry"},{"issue":"5","key":"pone.0338901.ref041","doi-asserted-by":"crossref","first-page":"672","DOI":"10.1016\/S0028-3908(03)00204-1","article-title":"Neuroprotective action of flavopiridol, a cyclin-dependent kinase inhibitor, in colchicine-induced apoptosis","volume":"45","author":"EG Jorda","year":"2003","journal-title":"Neuropharmacology"},{"issue":"1","key":"pone.0338901.ref042","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1016\/j.mehy.2004.03.047","article-title":"Flavopiridol: an antitumor drug with potential application in the treatment of neurodegenerative diseases","volume":"64","author":"M Pall\u00e0s","year":"2005","journal-title":"Med Hypotheses"},{"issue":"2","key":"pone.0338901.ref043","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1517\/17460441.2015.974545","article-title":"Blood-brain barrier models: in vitro to in vivo translation in preclinical development of CNS-targeting biotherapeutics","volume":"10","author":"DB Stanimirovic","year":"2015","journal-title":"Expert Opin Drug Discov"},{"issue":"1","key":"pone.0338901.ref044","doi-asserted-by":"crossref","first-page":"93","DOI":"10.2967\/jnumed.118.209650","article-title":"In Vivo Characterization and Quantification of Neurofibrillary Tau PET Radioligand 18F-MK-6240 in Humans from Alzheimer Disease Dementia to Young Controls","volume":"60","author":"TJ Betthauser","year":"2019","journal-title":"J Nucl Med"},{"issue":"6","key":"pone.0338901.ref045","doi-asserted-by":"crossref","first-page":"911","DOI":"10.2967\/jnumed.119.236224","article-title":"Tau PET imaging with 18F-PI-2620 in Patients with Alzheimer Disease and Healthy Controls: A First-in-Humans Study","volume":"61","author":"A Mueller","year":"2020","journal-title":"J Nucl Med"},{"issue":"1","key":"pone.0338901.ref046","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1042\/BJ20061088","article-title":"BI-D1870 is a specific inhibitor of the p90 RSK (ribosomal S6 kinase) isoforms in vitro and in vivo","volume":"401","author":"GP Sapkota","year":"2007","journal-title":"Biochem J"},{"issue":"6","key":"pone.0338901.ref047","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1158\/2159-8290.CD-17-0087","article-title":"Targeting BRAF-Mutant Colorectal Cancer: Progress in Combination Strategies","volume":"7","author":"R Sundar","year":"2017","journal-title":"Cancer Discov"},{"issue":"6","key":"pone.0338901.ref048","doi-asserted-by":"crossref","first-page":"904","DOI":"10.1016\/S0893-133X(01)00285-8","article-title":"Extended radioligand binding profile of iloperidone: a broad spectrum dopamine\/serotonin\/norepinephrine receptor antagonist for the management of psychotic disorders","volume":"25","author":"HO Kalkman","year":"2001","journal-title":"Neuropsychopharmacology"},{"key":"pone.0338901.ref049","doi-asserted-by":"crossref","first-page":"49","DOI":"10.2147\/CE.S114094","article-title":"Iloperidone in the treatment of schizophrenia: an evidence-based review of its place in therapy","volume":"11","author":"FS Tonin","year":"2016","journal-title":"Core Evid"},{"key":"pone.0338901.ref050","doi-asserted-by":"crossref","first-page":"3542","DOI":"10.1200\/JCO.2025.43.16_suppl.3542","article-title":"Preliminary safety, pharmacokinetics, and clinical activity of RG6344 in patients with BRAF V600E-mutant metastatic colorectal cancer (mCRC)","volume":"43","author":"E Fontana","year":"2025","journal-title":"JCO"},{"key":"pone.0338901.ref051","article-title":"FDA approves iloperidone (Fanapt) for acute treatment of bipolar I disorder","author":"C Derman","year":"2023","journal-title":"Newspaper"},{"issue":"3","key":"pone.0338901.ref052","doi-asserted-by":"crossref","first-page":"1388","DOI":"10.3390\/molecules28031388","article-title":"In Silico Drug Design and Analysis of Dual Amyloid-Beta and Tau Protein-Aggregation Inhibitors for Alzheimer\u2019s Disease Treatment","volume":"28","author":"N Job","year":"2023","journal-title":"Molecules"},{"issue":"3","key":"pone.0338901.ref053","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1021\/acscentsci.3c01196","article-title":"Molecular Deformation Is a Key Factor in Screening Aggregation Inhibitor for Intrinsically Disordered Protein Tau","volume":"10","author":"K Chai","year":"2024","journal-title":"ACS Cent Sci"},{"issue":"7","key":"pone.0338901.ref054","doi-asserted-by":"crossref","first-page":"503","DOI":"10.2174\/1389200222666210705122913","article-title":"ADMET Profiling in Drug Discovery and Development: Perspectives of In Silico, In Vitro and Integrated Approaches","volume":"22","author":"NE-H Daoud","year":"2021","journal-title":"Curr Drug Metab"},{"key":"pone.0338901.ref055","doi-asserted-by":"crossref","first-page":"726","DOI":"10.3389\/fchem.2020.00726","article-title":"Computational Approaches in Preclinical Studies on Drug Discovery and Development","volume":"8","author":"F Wu","year":"2020","journal-title":"Front Chem"},{"key":"pone.0338901.ref056","doi-asserted-by":"crossref","first-page":"118219","DOI":"10.1016\/j.ejmech.2025.118219","article-title":"Breaking barriers: Medicinal chemistry strategies and advanced in-silico approaches for overcoming the BBB and enhancing CNS penetration","volume":"301","author":"ED Ajayi","year":"2026","journal-title":"Eur J Med Chem"},{"issue":"5","key":"pone.0338901.ref057","doi-asserted-by":"crossref","DOI":"10.1093\/bib\/bbaf533","article-title":"Computational toxicology in drug discovery: applications of artificial intelligence in ADMET and toxicity prediction","volume":"26","author":"J Zhang","year":"2025","journal-title":"Brief Bioinform"}],"container-title":["PLOS One"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0338901","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T18:31:03Z","timestamp":1766428263000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0338901"}},"subtitle":[],"editor":[{"given":"Gayathiri","family":"Ekambaram","sequence":"first","affiliation":[],"role":[{"role":"editor","vocabulary":"crossref"}]}],"short-title":[],"issued":{"date-parts":[[2025,12,22]]},"references-count":57,"journal-issue":{"issue":"12","published-online":{"date-parts":[[2025,12,22]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pone.0338901","relation":{},"ISSN":["1932-6203"],"issn-type":[{"value":"1932-6203","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,22]]}}}