As one of the indicators for the reinforcement learning progress, a decreasing trend of binding affinity should be observed due to the reinforcement learning nature.
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Novel Coumarins Derivatives for A. baumannii Lung Infection Developed by High-Throughput Screening and Reinforcement Learning.
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Different from the binding affinity energy, the SA score should have an increased trend as a function of the optimization steps, it can be seen that indeed the profiles for all probed receptors have an increasing trend, and basically the SA scores are ranging from 0.2 to 0.8 (Fig. 8 b), suggesting a significant number of optimized structures are expected to be easily synthesized.