Collaborators: Maria Bochenek, Tomasz Cheda, Mateusz Janduła, Agnieszka Kowalewska, Joanna Krawczyk
Project Title: Comparison of pharmacophore-based and ML approach to finding inhibitors of COVID-19 NSP13 helicase
We explored two different approaches to identify potential inhibitors of Sars-Cov-2 Nsp13 helicase: pharmacophore-based and ML-based. In the first, more standard approach we used MGLTools (ligand and docking-box preparation, visualisations), AutoDock Vina (docking and redocking) and PyMol (visualizations). Then, we performed receptor-based pharmacophore construction and virtual screening using Schroedinger Maestro Phase software. In the second approach, we used DiffDock for generating ligand poses and scored them with GNINA.
