An analytical definition of Drug-like space

Abstract

The most important issue for drug discovery is to have an enormous library of high quality compounds, that can provide several potential hit compounds of various scaffold types, all of which should be suitable for lead optimization in the lead-generation process. To enlarge the corporate compound library by adding compounds from millions of vendor catalogue compounds, a compound has to satisfy the following two requirements: one is that the compound is inside the drug-like space targeted in the drug discovery study and another is that it is located in a diversity hole where few in-house library compounds are already available. In this study, a cheminformatics method to quantify chemical space has now been developed using a 14-dimensional principal component analysis space and a simple equation has been proposed to define the absolute drug-like space.