Although in the prospective investigation of this work we used the narrowing selection strategy, in practical terms computing many descriptors required for the first iterations may be computationally expensive. Retrospectively, we have also probed a simple variant of such a narrowing approach, where for the first three iterations ligands are selected randomly and afterwards the procedure switches into the greedy mode. Such a random2greedy strategy finds the strongest binders slower, however, the final results in the end offer a good balance between the identified high affinity ligands and the overall accurate description of the chemical library (Fig. ).