Docking prediction using biological information, ZDOCK sampling technique, and clustering guided by the DFIRE statistical energy function

Abstract

We entered the CAPRI experiment during the middle of Round 4 and have submitted predictions for all 6 targets released since then. We used the following procedures for docking prediction: (1) the identification of possible binding region(s) of a target based on known biological information, (2) rigid-body sampling around the binding region(s) by using the docking program ZDOCK, (3) ranking of the sampled complex conformations by employing the DFIRE-based statistical energy function, (4) clustering based on pairwise root-mean-square distance and the DFIRE energy, and (5) manual inspection and relaxation of the side-chain conformations of the top-ranked structures by geometric constraint. Reasonable predictions were made for 4 of the 6 targets. The best fraction of native contacts within the top 10 models are 89.1% for Target 12, 54.3% for Target 13, 29.3% for Target 14, and 94.1% for Target 18. The origin of successes and failures is discussed. .