A Comparison of Dynamic Reposing and Tangent Distance for Drug Activity Prediction

The task of drug activity prediction is to predict the activity of proposed drug compounds by learning from the observed activity of previously-synthesized drug compounds. Accurate drug activity prediction can save substantial time and money by focusing the efforts of chemists and biologists on the synthesis and testing of compounds whose predicted activity is high. If the requirements for highly active binding can be displayed in three dimensions, chemists can work from such displays to design new compounds having high predicted activity. Drug molecules usually act by binding to localized sites on large receptor molecules or large enyzme molecules. One reasonable way to represent drug molecules is to capture the location of their surface in the (fixed) frame of reference of the (hypothesized) binding site.