One of the outcomes of these discussions was a protein-protein docking algorithm, which was implemented into a computer program named MolFit.
MolFit represents each molecule via a 3-dimensional grid of complex
numbers and estimates the extent of geometric and chemical surface
complementarity by correlating the grids (the current download version
includes only geometric matching). MolFit is the first docking program
that employed Fast Fourier Transforms (FFT) to calculate the correlation
function. It successfully predicted several of the targets of the CAPRI
From August 2003, when we launched our web site, until May 2004 there were 100 downloads of the MolFit executable.