Slimane Laref, Fouzi Harrou, Bin Wang, Ying Sun, Amel Laref, Taous-Meriem Laleg-Kirati, Takashi Gojobori, Xin Gao
Favipiravir (FP) and Ebselen (EB) belong to a broad range of antiviral drugs that have shown active potential as medications against many viruses. Employing molecular dynamics simulations and machine learning (ML) combined with van der Waals density functional theory, we have uncovered the binding characteristics of these two antiviral drugs on a phosphorene nanocarrier. Herein, by using four different machine learning models (i.e., Bagged Trees, Gaussian Process Regression (GPR), Support Vector Regression (SVR), and Regression Trees (RT)), the Hamiltonian and the interaction energy of antiviral molecules in a phosphorene monolayer are trained in an appropriate way...
April 17, 2023: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry