Integrating synthetic accessibility with AI-based generative drug design

Table 6 Average RScore3min and average reward of the top 100 molecules of the Guacamol generations without any synthetic accessibility constraint

Task name	Average RScore3min	% with RScore3min \(\ge\) 0.5	Average reward
Amlodipine MPO	0.55	77	0.86
Deco HOP	0.66	97	0.99
Fexofenadine MPO	0.66	95	0.89
Osimertinib MPO	0.50	74	0.50
Perindopril MPO	0.59	94	0.59
Ranolazine MPO	0.39	50	0.39
Scaffold Hop	0.58	81	0.58
Sitagliptin MPO	0.60	82	0.60
Valsartan SMARTS	0.62	90	0.62
Zaleplon MPO	0.69	99	0.68

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