Development and advancement of a very-large-scale virtual compound library for drug discovery

Abstract

In the early stage of drug discovery, it is important that the virtual compound library used for computational compound screening contains 1) lots of novel scaffolds in synthetically accessible compounds and 2) useful information for chemical synthesis. We have generated 1,700 million of non-redundant chemical structures from ten million initial chemical structures by applying the structural transformation rules mainly based on named reactions. As all the chemical structures in our virtual library have the synthetic route information, they are instrumental in planning of chemical synthesis strategy. Besides the information of chemical structures and synthetic route information, the physical properties based on molecular descriptors and the fingerprint for the compounds are added to the library: these information are available for searches on substructure, similarity, and druggability. We will develop the highly effective virtual compound library and additionally the sophisticated visualization technology for understanding the chemical space of our virtual compound library.