E. Keith Davies, Meir Glick, Karl N. Harrison, W. Graham Richards
Journal of Computational Chemistry Volume 23, Issue 16, 2002. Pages: 1544-1550
A feature of Peter Kollman's research was his exploitation of the latest computational techniques to devise novel applications of the free energy perturbation method. He would certainly have seized upon the opportunities offered by massively distributed computing. Here we describe the use of over a million personal computers to perform virtual screening of 3.5 billion druglike molecules against protein targets by pharmacophore pattern matching, together with other applications of pattern recognition such as docking ligands without any a priori knowledge about the binding site location.