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.
Title resolution pending
2 Pith papers cite this work. Polarity classification is still indexing.
2
Pith papers citing it
citation-role summary
method 1
citation-polarity summary
roles
method 1polarities
use method 1representative citing papers
New Lennard-Jones parameters optimized for 1D-RISM with PSE-3 closure improve HFE, IOD, and mean activity coefficients for monovalent ions and yield better 3D-RISM results for ion-DNA interactions at physiological and higher salt concentrations.
citing papers explorer
-
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.
-
Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation
New Lennard-Jones parameters optimized for 1D-RISM with PSE-3 closure improve HFE, IOD, and mean activity coefficients for monovalent ions and yield better 3D-RISM results for ion-DNA interactions at physiological and higher salt concentrations.