What is the difference between the GoldScore, ChemScore and ASP scoring functions provided with GOLD?
GoldScore, ChemScore and ASP (the Astex Statistical Potential) give fitness scores that are dimensionless however in each case, the scale of the score gives a guide as to how good the pose is; the higher the score, the better the docking result is likely to be. The GoldScore fitness function is the original scoring function provided with GOLD, and is the one selected by default. It has been optimised for the prediction of ligand binding positions and takes into account factors such as H-bonding energy, van der Waals energy and ligand torsion strain. The ChemScore fitness function estimates the total free energy change that occurs on ligand binding and was trained by regression against binding affinity data. As the fitness scores as dimensionless they cannot be used explicitly as values for binding energy or binding affinity. The ASP fitness function is an atom-atom potential derived from a database of protein-ligand complexes and can be compared to other such scoring potentials, e.g. P
