Boltz-2 and fine-tuned DrugFormDTA lead ML-based binding prediction while GNINA leads docking tools on a cleaned antiviral dataset, with performance varying by viral protein.
Journal of Research in Pharmacy Practice 12(4), 141–147 (2023)
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Benchmarking open-source tools for in silico antiviral drug discovery
Boltz-2 and fine-tuned DrugFormDTA lead ML-based binding prediction while GNINA leads docking tools on a cleaned antiviral dataset, with performance varying by viral protein.