Computational biology and chemistry

Machine learning and molecular subtyping reveal the impact of diverse patterns of cell death on the prognosis and treatment of hepatocellular carcinoma.

Pub Date : 2025-01-27 DOI: 10.1016/j.compbiolchem.2025.108360 Xinyue Yan, Meng Wang, Lurao Ji, Xiaoqin Li, Bin Gao

Relationship between structural properties and biological activity of (-)-menthol and some menthyl esters.

Pub Date : 2025-01-18 DOI: 10.1016/j.compbiolchem.2025.108357 Dilshod A Mansurov, Alisher Kh Khaitbaev, Khamid Kh Khaitbaev, Khamza S Toshov, Enrico Benassi

In silico analysis of novel Triacontafluoropentadec-1-ene as a sustainable replacement for dodecane in fisheries microplastics: Molecular docking, dynamics simulation and pharmacophore studies of acetylcholinesterase activity.

Pub Date : 2025-01-18 DOI: 10.1016/j.compbiolchem.2025.108358 Rahul Thakur, Vibhor Joshi, Ganesh Chandra Sahoo, Rajnarayan R Tiwari, Sindhuprava Rana