Fast-Fred

Fast-Fred is a modification of the docking algorithm used in the FRED Application that is designed to dock molecules more quickly, and hence at a lower cost, than the default Fred docking algorithm. It is available in the Gigadock and FastROCS Plus Floes.

Fast-Fred uses a simpler scoring function than Fred and samples slightly less in the initial stages of docking, while using the same Chemgauss4 scoring function for final optimization and scoring. This docking mode can be two times faster (and hence cheaper) than the standard Fred. Results appear similar to standard Fred, but this docking mode has not been thoroughly validated in terms of the quality of results.

Figure 1. Comparison of Fred (x-axis) and Fast-Fred (y-axis) docking scores of 1 million random Enamine Real molecules docked to (a) HSP90 and (b) PNPH.