Given the relatively small size of the MDD dataset compared to e.g. PDBBind, we limit the number of descriptors to minimize overfitting, data sparsity and avoid other unfavorable phenomena caused by the curse of dimensionality . The crystallographic (static) representation is composed of 63 descriptors: 24 pocket descriptors calculated with RDKIT and MDAnalysis ), 11 interaction descriptors calculated with ProLIF ) and 28 ligand descriptors calculated with RDKIT and SciPy (for details see "List of descriptors" section in the Supplementary material). In the case of MD simulation data, for each complex we calculate 51 descriptors: 24 pocket descriptors, 11 interaction descriptors, 9 ligand descriptors (19 ligand property descriptors are omitted as they do not change during simulation), and additional 7 motion descriptors not present in a static representations. These 51 descriptors are calculated for each frame of the MD simulation. For each descriptor sequence we extract its unique time series value with the use of a multistep procedure: