In drug discovery, typically an initial high-throughput or virtual screening of libraries of known compounds is performed. The initial large scale screen has the goal of finding potential binders or inhibitors to a possibly new or similar protein cavity site. The screening can be done for different data such as QSAR, metabolism, structural characteristics, interactions with relevant proteins, etc. Fundamental binding strength is an important measure of a desired molecule in binding and docking calculations are used for this, but is only one of many measures. The use of multiple repeated and independent non-deterministic docking calculations has the advantage that much more molecular information is obtained to address the above questions. The disadvantage is that the process becomes more computationally expensive, i.e. 1000 docking jobs instead of 10 and with potentially extensive search parameters in each; the amount of computation is nevertheless still much smaller than MD simulations.