Tactics for amplifying the power of MOE in drug design
Structural information of drug targets has proven a valuable asset to drug discovery projects. MOE is a prestigious software package for handling structural information of both proteins and ligands. One unique feature of MOE is that MOE provides a broad platform allowing users to extend and enhance its functionalities. I will discuss a case study, where fragmentation function provided by MOE is combined with data mining of the Cambridge Structure Database (CSD), and leading to discovery of novel XIAP inhibitors. In another case study, pharmacophore models generated with MOE are subjected to a genetic algorithm guided optimization, which leads to a highly selective pharmacophore model.