Digital design of molecules and formulations

Using computers to model molecules and their biological properties has a long history within the pharmaceutical industry. High throughput virtual screening of large chemical libraries, or “scaffold-hopping” from one chemotype to another, are now routinely employed to find chemical starting points for tackling biological problems. Structure-based design methods optimise interactions of small molecules with proteins. These are coupled with a variety of other in silico techniques, used to model important physicochemical properties of molecules, that are important for developing drug-like molecules. The talk will be illustrated by a case history in early drug discovery that highlights a number of these approaches, many of which are equally applicable to other chemical fields.

The Chemicals Dashboard is a free web-based application from the United States Environmental Protection Agency that provides various types of data for ~900,000 chemicals. These data include physicochemical properties, in vivo and in vitro toxicity data and information regarding the presence of chemicals in commercial products, including formulation data where available. The dashboard allows for sourcing of data associated with singleton chemicals or a batch mode for downloading data for thousands of chemicals at a time. This presentation will provide an overview of the Dashboard, the myriad of data sources underpinning the application and potential applications of the dashboard.