MolFit

In 1990 Professor Ephraim Katchalski-Katzir, former president of the state of Israel, gathered a group of scientists, physicists, chemists and biologists to discuss intermolecular recognition.

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 challenge.