Section: New Results

Knowledge-based scoring function for protein-ligand interactions

Participants : Maria Kadukova, Sergei Grudinin.

We have developed a knowledge-based pairwise distance-dependent scoring function based on the similar physical principles, as the protein folding potentials. It was trained on a set of protein-ligand complexes taken from the PDBBindCN database and validated on the CASF 2013 benchmark [50]. The corresponding paper submitted to Journal of Chemical Information and Modeling is currently under revision. We used this scoring function while participating in the 2015-2016 D3R Challenge.