Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
QligFEP: An automated workflow for small molecule free energy calculations in Q.Journal of Cheminformatics, 11(1):26, 2019
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Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.