Data collected from PubChem based on Uniprot ID of each Gen ID using PubChem GUI. Every ID has its own data separated. Data was appended together, with duplicate CID removed to make it easy to retrieve the SMILES string for each compound. SMILES was canonicalized using RDKit to remove invalid molecules as well as duplicated SMILES were removed. After that, each SMILES was aligned with each CID in the original data. According to the Activity label of PubChem data, active compounds were assigned a value of 1 and inactive compounds were assigned a value of 0 for further model classification tasks. Any target with less than 20 active points and 100 inactive points was removed. Data was separated into two groups: