Partial Least Squares (PLS) analysis was used to explore the relationships between the minimal binding energies of 4358 ligands (objects) docked to six different protein states (dependent variables Y) and 1326 molecular descriptors of individual ligands (independent variables X). 2D and 3D molecular descriptors were calculated using the software tool Mordred 40, which is particularly suitable for our purpose because it can calculate descriptors even for large molecules. PLS reveals the correlation structure among variables X and Y by reweighting variables X with PLS weights and projecting them to a smaller number of new latent variables. Autoscaled and centred data were used in the PLS analysis. The importance of every molecular descriptor in the model was assessed using the variable importance in the projection (VIP) parameter and plots of the PLS variable weights. Internal validation was performed to assess the quality of the developed PLS models