Experienced medicinal chemists develop a sense of chemical aesthetics — a feel for how drug-like any particular molecule is. But is it possible to measure such chemical beauty? Reporting this week in Nature Chemistry, Hopkins and colleagues~1 provide a quantitative estimate of drug-likeness that assesses a combination of a molecules physical properties. Unlike the commonly used descriptions of drug-likeness, their approach allows a single, continuous scale to be defined, so that molecules can be ranked in order of desirability.
展开▼
