Pareto Frontier Explanation

If supplied with a design unit/receptor, the FastROCS Plus Floe 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.

Figure 1. Graphical explanation of Pareto Efficient and Pareto Dominance Rank.

The Pareto Frontier molecules have a Pareto Dominance Rank of 0, that is, the red dots in Figure 1.

The FastROCS Plus Floe creates consensus hit lists that are made by filtering out all molecules that have a Pareto Dominance Rank 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 Floe outputs two different consensus hit lists, one for docking and one for ROCS. These differ only in the sort order and by the primary molecule (the docked molecule is the primary molecule in the dock consensus hit list and the overlaid molecule is the primary molecule in the ROCS consensus hit list).

Figure 2. Example of the consensus output from the FastROCS Plus Floe. The + signs are the consensus hits.