One can safely state that the computational chemistry has become a crucial part of modern drug discovery, standing on an equal footing with synthetic chemistry, pharmacology and other disciplines at the beginning of the long and arduous path of ligand creation aimed toward bringing a medicine to the market.
Many biological and (physico)chemical properties are clear functions of the 3D structure of a molecule. Therefore, understanding receptor-ligand interactions, molecular properties and chemical reactivity not only require information on atom-connectivity in a molecule but also on their 3D structure. The sources of 3D structures are not sufficient and particularly when dealing with newly identified biological targets these structures are simply missing. This is arguably one of the most important areas where the computational chemist has a decisive contribution to the drug discovery process. Computer-assisted generation of 3D models of the relevant target and molecular design supports drug discovery by suggesting novel chemotypes and compound modifications for lead structure identification as well as optimization.
BioAxis Research is instrumental in achieving COILED’s ambition by implementing virtual screening and computational de novo design work streams. Up-to-date computational tools are available ranging from industry leading commercially licensed molecular modelling suites to open source workflow systems and relational databases.