{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T05:16:09Z","timestamp":1783401369950,"version":"3.54.6"},"reference-count":57,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2026,7,4]],"date-time":"2026-07-04T00:00:00Z","timestamp":1783123200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004735","name":"Hunan Provincial Natural Science Foundation","doi-asserted-by":"crossref","award":["2025JJ80089"],"award-info":[{"award-number":["2025JJ80089"]}],"id":[{"id":"10.13039\/501100004735","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Project of the Health Commission of Hunan Province","award":["20254184"],"award-info":[{"award-number":["20254184"]}]},{"DOI":"10.13039\/100009377","name":"Excellent Youth Fund Support Project of the Research Project of the Education Bureau of Hunan Province","doi-asserted-by":"publisher","award":["23B0383"],"award-info":[{"award-number":["23B0383"]}],"id":[{"id":"10.13039\/100009377","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Triphenyl phosphate (TPhP) is a ubiquitous environmental contaminant and endocrine disruptor potentially associated with an increased risk of thyroid cancer (TC). However, whether TPhP directly contributes to TC remains unclear. This study integrated network toxicology and machine learning to investigate potential molecular associations between TPhP exposure and thyroid oncogenesis. By integrating multi-source databases and transcriptomic data, we constructed a TPhP\u2013TC interaction network and established a TC risk prediction model using 127 machine learning algorithm combinations, identifying ten candidate hub genes. GO and KEGG enrichment analyses indicated that these genes are predominantly enriched in phosphorus metabolism, purine metabolism, and nuclear receptor signaling pathways, implying that TPhP may be linked to tumorigenesis through the disruption of metabolic reprogramming. SHAP analysis highlighted AHR and SLC20A2 as critical contributors to model performance. Molecular docking predicted stable binding between TPhP and all hub proteins in silico, with binding energies ranging from \u22129.2 to \u22126.6 kcal\/mol. This study offers two computational contributions: (1) a quantifiable framework for predicting pollutant-associated TC risk and (2) systematic computational evidence for potential TPhP thyroid toxicity. These findings address a critical gap in understanding potential links between endocrine-disrupting chemical exposure and thyroid carcinogenesis, generating hypotheses for future experimental validation.<\/jats:p>","DOI":"10.3390\/ijms27136018","type":"journal-article","created":{"date-parts":[[2026,7,6]],"date-time":"2026-07-06T13:43:14Z","timestamp":1783345394000},"page":"6018","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Potential Molecular Associations Between Triphenyl Phosphate Exposure and Thyroid Cancer: Integration of Network Toxicology and Machine Learning for Core Target Identification with Molecular Docking"],"prefix":"10.3390","volume":"27","author":[{"given":"Yongling","family":"Pei","sequence":"first","affiliation":[{"name":"Key Laboratory for Quality Evaluation of Bulk Herbs of Hunan Province, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junxi","family":"Liu","sequence":"additional","affiliation":[{"name":"Key Laboratory for Quality Evaluation of Bulk Herbs of Hunan Province, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zixin","family":"Liu","sequence":"additional","affiliation":[{"name":"Key Laboratory for Quality Evaluation of Bulk Herbs of Hunan Province, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Meng","family":"Xiao","sequence":"additional","affiliation":[{"name":"Key Laboratory for Quality Evaluation of Bulk Herbs of Hunan Province, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bohou","family":"Xia","sequence":"additional","affiliation":[{"name":"Key Laboratory for Quality Evaluation of Bulk Herbs of Hunan Province, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"},{"name":"Hunan Engineering Technology Research Center for Rapid Test and Removal of Adverse Substances in Traditional Chinese Medicine, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4609-501X","authenticated-orcid":false,"given":"Yamei","family":"Li","sequence":"additional","affiliation":[{"name":"Key Laboratory for Quality Evaluation of Bulk Herbs of Hunan Province, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"},{"name":"Hunan Engineering Technology Research Center for Rapid Test and Removal of Adverse Substances in Traditional Chinese Medicine, School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1310","DOI":"10.7150\/thno.50333","article-title":"From biomarkers to therapeutic targets: The promise of PD-L1 in thyroid autoimmunity and cancer","volume":"11","author":"Lassalle","year":"2021","journal-title":"Theranostics"},{"key":"ref_2","first-page":"229","article-title":"Global cancer statistics 2022: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries","volume":"74","author":"Bray","year":"2024","journal-title":"CA Cancer J. Clin."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Forma, A., K\u0142odnicka, K., Paj\u0105k, W., Flieger, J., Teresi\u0144ska, B., Januszewski, J., and Baj, J. (2025). Thyroid Cancer: Epidemiology, Classification, Risk Factors, Diagnostic and Prognostic Markers, and Current Treatment Strategies. Int. J. Mol. Sci., 26.","DOI":"10.3390\/ijms26115173"},{"key":"ref_4","first-page":"119","article-title":"Prediction of the economic burden of thyroid cancer in the Chinese population from 2025 to 2034","volume":"47","author":"Sun","year":"2026","journal-title":"Chin. J. Epidemiol."},{"key":"ref_5","doi-asserted-by":"crossref","unstructured":"Fiore, M., Oliveri Conti, G., Caltabiano, R., Buffone, A., Zuccarello, P., Cormaci, L., Cannizzaro, M.A., and Ferrante, M. (2019). Role of Emerging Environmental Risk Factors in Thyroid Cancer: A Brief Review. Int. J. Environ. Res. Public Health, 16.","DOI":"10.3390\/ijerph16071185"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1119","DOI":"10.1016\/j.chemosphere.2012.03.067","article-title":"Phosphorus flame retardants: Properties, production, environmental occurrence, toxicity and analysis","volume":"88","year":"2012","journal-title":"Chemosphere"},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"127633","DOI":"10.1016\/j.chemosphere.2020.127633","article-title":"A review on organophosphate flame retardants in indoor dust from China: Implications for human exposure","volume":"260","author":"Chen","year":"2020","journal-title":"Chemosphere"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"78","DOI":"10.1016\/j.chemosphere.2016.03.003","article-title":"Review of OPFRs in animals and humans: Absorption, bioaccumulation, metabolism, and internal exposure research","volume":"153","author":"Hou","year":"2016","journal-title":"Chemosphere"},{"key":"ref_9","doi-asserted-by":"crossref","unstructured":"Chupeau, Z., Bonvallot, N., Mercier, F., Le Bot, B., Chevrier, C., and Glorennec, P. (2020). Organophosphorus flame retardants: A global review of indoor contamination and human exposure in Europe and epidemiological evidence. Int. J. Environ. Res. Public Health, 17.","DOI":"10.3390\/ijerph17186713"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"10045","DOI":"10.1021\/acs.analchem.7b02705","article-title":"Liquid chromatography-tandem mass spectrometry analysis of biomarkers of exposure to phosphorus flame retardants in wastewater to monitor community-wide exposure","volume":"89","author":"Been","year":"2017","journal-title":"Anal. Chem."},{"key":"ref_11","doi-asserted-by":"crossref","unstructured":"Zhang, Q., Jiang, Q., Wang, X.H., Wang, L., Tian, M.H., Chen, D.Z., Huo, C.Y., and Li, W.L. (2025). Internal exposure levels and health risk assessment of melamine and organophosphate metabolites in urine: Research progress and prospects. Toxics, 13.","DOI":"10.3390\/toxics13110950"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"176272","DOI":"10.1016\/j.scitotenv.2024.176272","article-title":"Migration patterns of organophosphate esters from plastic food packaging simulants to foods: Donors, behaviours, and influencing factors","volume":"954","author":"Miao","year":"2024","journal-title":"Sci. Total Environ."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"121782","DOI":"10.1016\/j.envpol.2023.121782","article-title":"Occurrence and migration of organophosphite and organophosphate esters into food simulants from single-use food packaging in China","volume":"330","author":"Zhou","year":"2023","journal-title":"Environ. Pollut."},{"key":"ref_14","doi-asserted-by":"crossref","unstructured":"Prete, A., Borges de Souza, P., Censi, S., Muzza, M., Nucci, N., and Sponziello, M. (2020). Update on fundamental mechanisms of thyroid cancer. Front. Endocrinol., 11.","DOI":"10.3389\/fendo.2020.00102"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"e2400389","DOI":"10.1002\/advs.202400389","article-title":"A network toxicology approach for mechanistic modelling of nanomaterial hazard and adverse outcomes","volume":"11","author":"Serra","year":"2024","journal-title":"Adv. Sci."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1038\/s42256-019-0138-9","article-title":"From local explanations to global understanding with explainable AI for trees","volume":"2","author":"Lundberg","year":"2020","journal-title":"Nat. Mach. Intell."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"13671","DOI":"10.1021\/acs.est.5c03124","article-title":"Chronic exposure to environmentally relevant doses of triphenyl phosphate induces anxiety- and depression-like behaviors in mice via the gut-brain axis","volume":"59","author":"Dan","year":"2025","journal-title":"Environ. Sci. Technol."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"124111","DOI":"10.1016\/j.jhazmat.2020.124111","article-title":"Hippocampal proteomic analysis reveals the disturbance of synaptogenesis and neurotransmission induced by developmental exposure to organophosphate flame retardant triphenyl phosphate","volume":"404","author":"Zhong","year":"2021","journal-title":"J. Hazard. Mater."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"166688","DOI":"10.1016\/j.scitotenv.2023.166688","article-title":"Triphenyl phosphate disrupts placental tryptophan metabolism by activating MAOA\/ROS\/NF\u03baB","volume":"904","author":"Lu","year":"2023","journal-title":"Sci. Total Environ."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"154222","DOI":"10.1016\/j.tox.2025.154222","article-title":"Three typical organophosphorus flame retardants trigger thyroid hormone synthesis by inducing oxidative stress or inflammation reactions in Nthy-ori 3-1 cells","volume":"517","author":"Li","year":"2025","journal-title":"Toxicology"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/j.toxlet.2017.12.030","article-title":"Organophosphate triesters and selected metabolites enhance binding of thyroxine to human transthyretin in vitro","volume":"285","author":"Hill","year":"2018","journal-title":"Toxicol. Lett."},{"key":"ref_22","first-page":"316","article-title":"Effects and mechanism of TPHP on heart development in zebrafish","volume":"20","author":"Qiu","year":"2025","journal-title":"Asian J. Ecotoxicol."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"106699","DOI":"10.1016\/j.aquatox.2023.106699","article-title":"Triphenyl phosphate-induced pericardial edema in zebrafish embryos is reversible following depuration in clean water","volume":"263","author":"Wiegand","year":"2023","journal-title":"Aquat. Toxicol."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"119217","DOI":"10.1007\/s11356-023-30697-0","article-title":"Upregulation of oxidative stress by triphenyl phosphate (TPhP) exposure causes antioxidant insult and apoptotic process in Epithelioma papulosum cyprini (EPC) cells","volume":"30","author":"Xiong","year":"2023","journal-title":"Environ. Sci. Pollut. Res. Int."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1016\/j.chemosphere.2019.01.074","article-title":"OPFRs and BFRs induced A549 cell apoptosis by caspase-dependent mitochondrial pathway","volume":"221","author":"Yu","year":"2019","journal-title":"Chemosphere"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"105607","DOI":"10.1016\/j.tiv.2023.105607","article-title":"Evaluation of the cytotoxic activity of triphenyl phosphate on mouse spermatocytes cells","volume":"90","author":"Feng","year":"2023","journal-title":"Toxicol. In Vitro"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"136543","DOI":"10.1016\/j.chemosphere.2022.136543","article-title":"Liver immune and lipid metabolism disorders in mice induced by triphenyl phosphate with or without high fructose and high fat diet","volume":"308","author":"Cui","year":"2022","journal-title":"Chemosphere"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"21827","DOI":"10.1038\/srep21827","article-title":"TPhP exposure disturbs carbohydrate metabolism, lipid metabolism, and the DNA damage repair system in zebrafish liver","volume":"6","author":"Du","year":"2016","journal-title":"Sci. Rep."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"113850","DOI":"10.1016\/j.ecoenv.2022.113850","article-title":"Sex-dependent effect of triphenyl phosphate on hepatic energy metabolism at the intersection of diet pattern in pubertal mice","volume":"241","author":"Liu","year":"2022","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"ref_30","first-page":"159","article-title":"The cellular physiology of carbonic anhydrases","volume":"2","author":"Breton","year":"2001","journal-title":"J. Pancreas"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"168","DOI":"10.1038\/nrd2467","article-title":"Carbonic anhydrases: Novel therapeutic applications for inhibitors and activators","volume":"7","author":"Supuran","year":"2008","journal-title":"Nat. Rev. Drug Discov."},{"key":"ref_32","doi-asserted-by":"crossref","unstructured":"Occhipinti, R., and Boron, W.F. (2019). Role of carbonic anhydrases and inhibitors in acid-base physiology: Insights from mathematical modeling. Int. J. Mol. Sci., 20.","DOI":"10.3390\/ijms20153841"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1210\/er.2009-0002","article-title":"Endocrine-disrupting chemicals: An Endocrine Society scientific statement","volume":"30","author":"Bourguignon","year":"2009","journal-title":"Endocr. Rev."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"188","DOI":"10.1016\/j.aquatox.2015.01.016","article-title":"Thyroid disruption by triphenyl phosphate, an organophosphate flame retardant, in zebrafish (Danio rerio) embryos\/larvae, and in GH3 and FRTL-5 cell lines","volume":"160","author":"Kim","year":"2015","journal-title":"Aquat. Toxicol."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1016\/j.envint.2017.01.020","article-title":"Associations between urinary diphenyl phosphate and thyroid function","volume":"101","author":"Preston","year":"2017","journal-title":"Environ. Int."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"947","DOI":"10.1038\/nrc2015","article-title":"The role of cytochrome P450 enzymes in endogenous signalling pathways and environmental carcinogenesis","volume":"6","author":"Nebert","year":"2006","journal-title":"Nat. Rev. Cancer"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1146\/annurev.biochem.77.061307.091829","article-title":"Fat and beyond: The diverse biology of PPAR\u03b3","volume":"77","author":"Tontonoz","year":"2008","journal-title":"Annu. Rev. Biochem."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1080\/10590501.2018.1537564","article-title":"Quantum chemical simulations revealed the toxicokinetic mechanisms of organic phosphorus flame retardants catalyzed by P450 enzymes","volume":"36","author":"Fu","year":"2018","journal-title":"J. Environ. Sci. Health C"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1038\/s41392-025-02235-6","article-title":"Loss of the aryl hydrocarbon receptor promotes cancer cell resistance to BRAFV600E targeted therapies","volume":"10","author":"Zerfaoui","year":"2025","journal-title":"Signal Transduct. Target. Ther."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"2318","DOI":"10.1210\/jc.2002-021907","article-title":"RAS point mutations and PAX8-PPAR\u03b3 rearrangement in thyroid tumors: Evidence for distinct molecular pathways in thyroid follicular carcinoma","volume":"88","author":"Nikiforova","year":"2003","journal-title":"J. Clin. Endocrinol. Metab."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"1357","DOI":"10.1126\/science.289.5483.1357","article-title":"PAX8-PPAR\u03b31 fusion oncogene in human thyroid carcinoma","volume":"289","author":"Kroll","year":"2000","journal-title":"Science"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"19274","DOI":"10.1074\/jbc.M116.740324","article-title":"Adipogenic differentiation of thyroid cancer cells through the Pax8-PPAR\u03b3 fusion protein is regulated by thyroid transcription factor 1 (TTF-1)","volume":"291","author":"Xu","year":"2016","journal-title":"J. Biol. Chem."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"386","DOI":"10.1016\/j.mam.2012.07.007","article-title":"Phosphate transporters of the SLC20 and SLC34 families","volume":"34","author":"Forster","year":"2013","journal-title":"Mol. Asp. Med."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"104914","DOI":"10.1016\/j.envint.2019.104914","article-title":"Organophosphate flame retardants (OPFRs) induce genotoxicity in vivo: A survey on apoptosis, DNA methylation, DNA oxidative damage, liver metabolites, and transcriptomics","volume":"130","author":"Chen","year":"2019","journal-title":"Environ. Int."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1051\/rnd:19820501","article-title":"Carnitine biosynthesis in mammals","volume":"22","author":"Bach","year":"1982","journal-title":"Reprod. Nutr. Dev."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"101299","DOI":"10.1016\/j.neo.2026.101299","article-title":"BPGM as an intrinsic brake to constrain metastasis through phospho-epigenetic-mediated carnitine biosynthesis suppression","volume":"75","author":"Wu","year":"2026","journal-title":"Neoplasia"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"1260419","DOI":"10.1126\/science.1260419","article-title":"Proteomics. tissue-based map of the human proteome","volume":"347","author":"Fagerberg","year":"2015","journal-title":"Science"},{"key":"ref_48","doi-asserted-by":"crossref","unstructured":"Kong, Y., Wang, N., Tong, Z., Wang, D., Wang, P., Yang, Q., Yan, X., Song, W., Jin, Z., and Zhang, M. (2024). Role of complement factor D in cardiovascular and metabolic diseases. Front. Immunol., 15.","DOI":"10.3389\/fimmu.2024.1453030"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"873","DOI":"10.1038\/nrn1247","article-title":"The molecular logic of endocannabinoid signalling","volume":"4","author":"Piomelli","year":"2003","journal-title":"Nat. Rev. Neurosci."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"481","DOI":"10.1146\/annurev.biochem.76.060305.150444","article-title":"Biochemistry and physiology of cyclic nucleotide phosphodiesterases: Essential components in cyclic nucleotide signaling","volume":"76","author":"Conti","year":"2007","journal-title":"Annu. Rev. Biochem."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"2328433","DOI":"10.1080\/2162402X.2024.2328433","article-title":"Humoral complementomics\u2014Exploration of noninvasive complement biomarkers as predictors of renal cancer progression","volume":"13","author":"Revel","year":"2024","journal-title":"Oncoimmunology"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"9371","DOI":"10.1073\/pnas.161191698","article-title":"Supersensitivity to anandamide and enhanced endogenous cannabinoid signaling in mice lacking fatty acid amide hydrolase","volume":"98","author":"Cravatt","year":"2001","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"100921","DOI":"10.1016\/j.isci.2020.100921","article-title":"A glial-neuronal circuit in the median eminence regulates thyrotropin-releasing hormone-release via the endocannabinoid system","volume":"23","author":"Farkas","year":"2020","journal-title":"iScience"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1007\/s00244-024-01065-x","article-title":"Investigation of Urinary Metabolites of Organophosphate Esters in Hanoi, Vietnam: Assessment Exposure and Estimated Daily Intake","volume":"86","author":"Trinh","year":"2024","journal-title":"Arch. Environ. Contam. Toxicol."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1016\/j.envint.2017.10.001","article-title":"Exposure to Organophosphate Flame Retardant Chemicals in the U.S. General Population: Data from the 2013-2014 National Health and Nutrition Examination Survey","volume":"110","author":"Ospina","year":"2018","journal-title":"Environ. Int."},{"key":"ref_56","doi-asserted-by":"crossref","unstructured":"Ding, J., Liu, W., Zhang, H., Zhu, L., Zhu, L., and Feng, J. (2021). Liver-Based Probabilistic Risk Assessment of Exposure to Organophosphate Esters via Dust Ingestion Using a Physiologically Based Toxicokinetic (PBTK) Model. Int. J. Environ. Res. Public Health, 18.","DOI":"10.3390\/ijerph182312469"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"W159","DOI":"10.1093\/nar\/gkac394","article-title":"CB-Dock2: Improved protein\u2013ligand blind docking by integrating cavity detection, docking and homologous template fitting","volume":"50","author":"Liu","year":"2022","journal-title":"Nucleic Acids Res."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/27\/13\/6018\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T04:36:13Z","timestamp":1783398973000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/27\/13\/6018"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,4]]},"references-count":57,"journal-issue":{"issue":"13","published-online":{"date-parts":[[2026,7]]}},"alternative-id":["ijms27136018"],"URL":"https:\/\/doi.org\/10.3390\/ijms27136018","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,4]]}}}