Scoring is undoubtedly the most challenging aspect of docking. A new, comprehensive scoring evaluation paper was recently published by Nicolas Moitessier’s group from McGill in the Journal of Chemical Information and
Modeling. The group which is actively pursuing development of its own docking and scoring methods (Fitted and RankScore), evaluated the effect of protein flexibility and water molecules on the performance of 18 different scoring functions, and placed eHiTS among the top performers.
Docking Ligands into Flexible and Solvated Macromolecules. 4. Are Popular Scoring Functions Accurate for this Class of Proteins?
Pablo Englebienne and Nicolas Moitessier
Publication Date (Web): May 15, 2009 (Article)
We greatly value this recognition, and it is definitely reassuring us as developers that our special approach to scoring is delivering good results. However, we also bear in mind that scoring functions are still not performing at a desirable level, and that the docking paradigm critically depends on the ability to rank poses, and to evaluate binding energies in a way that will enhance the predictive capabilities of in-silico models. We are therefore continuously working on improving our algorithms, and our scoring function, and we believe that the scoring of our newest release, eHiTS 2009, is already an improvement over the 6.2 version that was used in the comparative study.
Our commitment to our users and to high scientific standards is among our core values, and we trust that the next release of eHiTS will raise the bar of scoring even higher.