Many studies have indicated that computational approaches, such as structural bioinformatics [14, 15] , molecular docking [16, 17] , pharmacophore modelling [18] , QSAR techniques [19, 20, 21, 22, 23, 24] , as well as a series of user-friendly web-server predictors developed recently, such as GPCR-2L [25] for identifying G protein-coupled receptors and their types, En-zClassPred [26] for predicting enzyme class, iLoc-Euk [27] and iLoc-Hum [28] for predicting subcellular localization of eukaryotic and human proteins, NR-2L [29] and iNR-PhysChem [30] for identifying nuclear receptors and their subfamilies, and HIVcleave [31] for predicting HIV protease cleavage sites in proteins [32, 33] , can timely provide very useful information and insights for drug development. The software of ''Core Hopping'' [34] is another very powerful and cutting-edge computational technique that is particularly useful for de novel drug design [35] .