A new method for rating the attractiveness of a compound could help chemists discern potential new drugs from duds. Researchers have come up with a way to quantify a compound’s drug potential that moves beyond simply “hot or not,” instead providing a measure that allows compounds to be ranked as well.
The approach “takes things a step further, looking at multiple factors instead of yes/no,” says chemical informaticist David Wild, of the Indiana University Bloomington, who was not involved with the research.
The new technique uses eight molecular properties — such as the number of rotatable bonds a molecule has — that influence things like a compound’s toxic effects or its likelihood of being absorbed in the body. With some clever math, those probabilities are turned into a number between zero and one. When researchers tested their method against existing techniques for screening compounds, it outperformed the standard approaches at distinguishing known drugs from other molecules, the team reports in the February issue of Nature Chemistry.
And because the new method, called QED, or quantitative estimate of drug-likeness, provides a numerical rating, it allows chemists to prioritize molecules for drug development, says study leader Andrew Hopkins, an expert in drug discovery and molecular design at the University of Dundee in Scotland.