Firstly, internal projects were ranked by the number of available crystal structures. Success of the MCS docking heavily depends on the number of experimental structures and their scaffold diversity. Maximizing the number of available structures guarantees a higher number of matches from the compounds with available bioassay data. Secondly, for each selected target, biochemical assays containing pX50 (inhibition or binding) were extracted from our internal database. The criteria for selecting assays include the number of tested compounds with a non-qualified pIC50 value, the range of activity and the shape of the activity distribution, preferring those assays with a good representation of high affinity compounds, which are usually less common. Additionally, assays for the same target showing high correlation (R 2 > 0.8) and an average error below the experimental error (< ~0.5 pIC50 units) were combined for the sake of maximum data retrieval.