Potential inhibitors for SARS-CoV-2 Mpro from marine compounds
Nguyễn Minh Tâm, Phạm Minh Quân, Huy Truong Nguyen, Nam Dao Hong, Nguyen Khoa Hien, Dương Tuấn Quang, Hường Thị Thu Phùng, Sơn Tùng Ngô · RSC Advances · 2021
. The results were obtained using a combination of Vina and FPL simulations. Notably, although, AutoDock4 adopted higher accurate results in comparison with Vina, Vina is proven to be a more suitable technique for rapidly screening ligand-binding affinity with a large database of compounds since it requires much smaller computing resources. Furthermore, FPL is better than Vina to classify inhibitors upon ROC-AUC analysis.