Docking small molecules onto individual conformers within NMR-MD ensembles ... docking can be used to predict RNA–small molecule interactions with sufficient accuracy when the structure of ...

Earlier this year, they released that data as training fodder in a competition aimed at determining whether any AI models for predicting small molecule interactions with proteins were really ...

By examining surface features and a spectrum of biophysical descriptors across an ensemble of protein conformers, Revenir predicts small molecule induced correction of the underlying defect.