Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro
Irem N. Zengin,
M. Serdar Koca,
Omer Tayfuroglu
et al.
Abstract:Here, we introduce the use of ANI-ML potentials as a rescoring function in the host–guest interaction in molecular docking. Our results show that the “docking power” of ANI potentials can compete with the current scoring functions at the same level of computational cost. Benchmarking studies on CASF-2016 dataset showed that ANI is ranked in the top 5 scoring functions among the other 34 tested. In particular, the ANI predicted interaction energies when used in conjunction with GOLD-PLP scoring function can boo… Show more
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