Pareto Frontier Explanation

If supplied with a design unit/ receptor, the FastROCS Plus produces consensus hit lists by filtering out molecules that are not Pareto Efficient (also known as being on the Pareto Frontier), with a minor modification described later.


Graphical explanation of Pareto Efficient and Pareto Dominance Rank.

The Pareto Frontier are the molecules that have a Pareto Dominance Rank of 0, i.e., the red dot in the figure above.

The consensus hit list the FastROCS Plus floe creates are made by filtering out all molecules that have a Pareto Dominance Rank of greater than 4 (by default). Thus the consensus hit lists include all molecules on the Pareto Frontier as well molecules near the frontier. The FastROCS Plus outputs two different consensus hit lists one for Docking and one for ROCS. These differ only in the sort order and by which molecule is the primary molecule (the docked molecule is the primary in the dock consensus hit list and the overlayed molecule is the primary in the rocs consensus hit list).


Example of the consensus output from the FastROCS Plus floe. The + are the consensus hits.