In addition to identifying the best catalyst molecules arising from the HTPS process, we also look for structural patterns in these molecules that result in both favorable as well as unfavorable reaction thermodynamics. In this case, a hypergeometric distribution analysis of the data is useful for uncovering relationships between intuitive individual descriptors and the target property, i.e., ∆G r . For this, we compute the Z-scores (Z i ) of each building block (irrespective of the sites at which they are attached) given by: