FastFred

FastFred is a modification of the default FRED docking algorithm designed to dock molecules more quickly, and hence less cost, than the default ‘Fred’ docking algorithm. It is available in the Gigadock and FastROCS Plus floes.

Fast-FRED uses a simpler scoring function 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 x2 times faster (and hence less costly) than the standard FRED. Results appear similar to standard FRED, but this docking mode has not been thoroughly validate as of this release in terms of quality of results.

Comparison of FRED (x-axis) and Fast-FRED (y-axis) docking scores of 1M random Enamine Real molecules docked to (a) HSP90 and (b) PNPH