Before revision:  Results and Conclusion We get the model RF-CDK that performs best in the imbalanced data set. Of the three compounds that may have inhibitory effects, Nortriptyline has been experimentally verified. In the molecular optimization method , the best result of the optimization results of CHEMBL2325245 is MS = 1.052, PROB = 0.527, SA = 2.587, QED = 0.462. 40 molecules located in the applicability domain of RF-CDK were used for optimization, among which 34 molecules gave larger MS values .
After revision:  Results and Conclusion We get the model RF-CDK that performed best on the imbalanced dataset. Using the RF-CDK were used for optimization, among which 34 molecules gave larger MS values .