DrugGym: A testbed for the economics of autonomous drug discovery

Michael Retchin, Yuanqing Wang, Kenichiro Takaba, and John D. Chodera
[bioRxiv preprint]

We present DrugGym, a sandbox for exploring reinforcement learning strategies and evaluating the economics of decisionmaking strategies and predictive models on small molecule discovery. We use this tool to quantify the value of predictive model accuracy on hit-to-lead programs.