Finally, we sought to combine the strengths of both docking scores and crystallographic information to optimise a combined scoring function. Figure ) shows the top-scoring compound as defined by eq 1 after 33 cycles of active learning. Although this compound is scored much lower by the gnina scoring function (predicted affinity 2 µM), it extends into the S3 and S1' pockets and retains many of the interactions observed in Figure ) (e.g.