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Predictive toxicology

Probiotics, synbiotics and berberine in Type 2 diabetes mellitus: A systematic review, meta-analysis, and molecular dynamics simulation study

Md. Shadin, Md. Shimul Bhuia, [ ... ], Muhammad Torequl Islam

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

Tailoring Bayesian Additive Regression Trees (BART) for environmental mixture studies

Kaizong Ye, Zhen Chen, Shanshan Zhao

Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach

Protyoi Chakraborty, Saithajit Mohajan, [ ... ], Monir Uzzaman

Pharmacophore- and QSAR-guided discovery of natural product inhibitors targeting dehydrosqualene synthase in Staphylococcus aureus

Juliana Amorim, Santiago Ortega, [ ... ], Juan Carpio

The tip of the iceberg: Profiling cooling agents using computational approaches to inform tobacco regulatory science

Saibal Chakraborty, P. Dilip Venugopal, [ ... ], Reema Goel

Development and evaluation of a multimodal feature-based predictive model for radiotherapy-induced oral mucositis in nasopharyngeal carcinoma

Ling Li, Linke Li, [ ... ], Jing Huang

Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study

Kamal A. Qureshi, Adil Parvez

Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations

Amir Ali, Zia-ur-Rehman Mashwani, [ ... ], Ajaz Ahmad

Unraveling the toxicological impact of Bisphenol A exposure on dermatomyositis: An integration of network toxicology and machine learning approaches

Lili Cheng, Zhongfu Tang, Ming Li, Chuanbing Huang

Elucidating the potential carcinogenic molecular mechanisms of parabens in head and neck squamous cell carcinoma through network toxicology and molecular docking

Lei Zhao, Jianwang Yang, [ ... ], Baoshan Wang

Toxic chinese herbal medicine recognition in real-world images via multi-scale and attention-enhanced EfficientNetV2

Guohua Zhu, Jaehan Joo, Seonghyeon Park, Suk Chan Kim

Mechanistic insights into triclosan-induced hepatotoxicity: A network toxicology and molecular docking approach

Fuzhi Liu, Yanyan Zhao, [ ... ], Zhuote Tu

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