BioinformaticsJournal of Chemical Theory and ComputationPeer-reviewed
MCSS-based Predictions of Binding Mode and Selectivity of Nucleotide Ligands
Roy González‐Alemán, Nicolas Chevrollier, Manuel Simoes…·Fabrice Leclerc
The paper evaluates an MCSS-based docking approach for predicting binding modes and selectivity of nucleotide ligands, showing improved performance with hybrid solvent models and pose clustering.