The screening capacity was estimated to be maximally 2,000 compounds for each of the 6 protein targets, considering the time and cost to synthesize compounds and perform experimental assays. ~40% of this screening capacity was reserved for testing the top-ranked molecules from each team, i.e., according to the ranking the team had determined for their own lists. The other ~60% of the screening capacity was reserved for testing consensus molecules, which are molecules that had been suggested by multiple teams or for which very similar molecules had been suggested. Two different approaches were employed to determine the set of consensus molecules: a) k-medoids clustering, and b) generative topographic mapping , see Supporting Information Section 2. The 'selected molecules list' for each of the 6 protein targets, ended up consisting of 38% top-ranked, 15% from k-medoids, and 47% from GTM (see yellow/green/blue cartoon in Figure ). Overall, six sets of compounds for each of the protein targets were obtained amounting to unique compounds in total.