The dominated hypervolume, maximum geometric mean, internal similarity, and cumulative fitness calls after 150 generations, for seven multi-objective optimisation tasks averaged over 20 runs of the GB-EPI, NSGA-II, and NSGA-III algorithms. Details of the experimental setup for these results, including hyperparameters, construction of the initial population, and chemical filters are discussed in Subsection 4. Mean average values for each of the measures are given with standard deviations.

Algorithm	Task	Dominated hypervolume	Geometric mean	Internal similarity	Fitness calls (cumulative)
GB-EPI
	Cobimetinib	0.77 ± 0.05	0.93 ± 0.01	0.50 ± 0.00	13 577 ± 1224
	Fexofenadine	0.67 ± 0.07	0.87 ± 0.03	0.50 ± 0.00	17 985 ± 1398
	Osimertinib	0.54 ± 0.04	0.85 ± 0.01	0.50 ± 0.00	12 982 ± 1351
	Pioglitazone	0.98 ± 0.04	0.99 ± 0.01	0.50 ± 0.00	13 160 ± 3104
	Ranolazine	0.46 ± 0.04	0.81 ± 0.02	0.50 ± 0.00	16 859 ± 1537
	DAP kinases	0.03 ± 0.05	0.46 ± 0.06	0.51 ± 0.00	23 545 ± 3150
	Antipsychotics	0.09 ± 0.02	0.57 ± 0.06	0.51 ± 0.00	21 905 ± 3073
NSGA-II
	Cobimetinib	0.94 ± 0.02	0.94 ± 0.01	0.51 ± 0.00	17 784 ± 1753
	Fexofenadine	0.78 ± 0.10	0.92 ± 0.04	0.52 ± 0.00	20 268 ± 2909
	Osimertinib	0.66 ± 0.03	0.89 ± 0.01	0.52 ± 0.00	16 848 ± 2655
	Pioglitazone	1.00 ± 0.00	1.00 ± 0.00	0.51 ± 0.00	19 944 ± 4765
	Ranolazine	0.68 ± 0.06	0.87 ± 0.02	0.51 ± 0.00	21 259 ± 2181
	DAP kinases	0.05 ± 0.03	0.50 ± 0.07	0.52 ± 0.00	24 350 ± 3826
	Antipsychotics	0.08 ± 0.03	0.50 ± 0.05	0.51 ± 0.00	21 246 ± 1909
NSGA-III
	Cobimetinib	0.92 ± 0.03	0.93 ± 0.02	0.51 ± 0.00	14 224 ± 1807
	Fexofenadine	0.79 ± 0.00	0.91 ± 0.03	0.52 ± 0.01	12 950 ± 2326
	Osimertinib	0.66 ± 0.03	0.89 ± 0.01	0.52 ± 0.00	11 052 ± 2337
	Pioglitazone	1.00 ± 0.00	1.00 ± 0.00	0.51 ± 0.01	10 639 ± 2736
	Ranolazine	0.63 ± 0.06	0.85 ± 0.02	0.51 ± 0.00	17 949 ± 2732
	DAP kinases	0.04 ± 0.02	0.48 ± 0.07	0.51 ± 0.01	22 454 ± 3440
	Antipsychotics	0.05 ± 0.03	0.49 ± 0.04	0.52 ± 0.01	32 991 ± 3473