Can I modify the scoring functions in GOLD?
During a docking run GOLD scores solutions according to a fitness function. GOLD offers a choice of fitness functions for scoring: GoldScore, ChemScore, ASP (Astex Statistical Potential) and ChemPLP, as well as an additional fitness function for rescoring only (ChemScore RDX).
GoldScore, ChemScore, ASP and ChemPLP are equally reliable although, on any given problem, one may give a good prediction and the other not. ChemPLP has been found in our latest benchmarking test to perform the best overall for both pose prediction and virtual screening, and therefore is the scoring function selected by default.
It is possible to alter the GoldScore, ChemScore, ASP and ChemPLP fitness function parameters within the relevant parameter files. These parameter files are stored in the GOLD distribution directory, contain all the parameters used by GOLD for the implementation of the fitness functions and can be customised. For further information please see the GOLD documentation.