Optimization of physicochemical property. The Quantitative Estimate of Drug-likeness (QED) and penalized logP were set as the physicochemical properties to be optimized. QED is a quantitative measure of drug-likeness . QED is a quantitative measure of drug-likeness and ranges from 0 to 1, with values closer to 1 indicating that the molecule is more drug-like. When optimizing QED, the 1 -𝑄𝐸𝐷 score was used as the reward function for MCTS.