Primary Filtering for Chemical-Physical Properties. After generating half a million compounds in SDF (structure data files) format, we employed Pipeline Pilot to validate the generated molecules (Figure ), ensuring the correctness of atom type, valency, and charge. Subsequently, we performed calculations for chemical-physical properties, which included molecular weight (Molecular_weight), AlogP, molecular polar surface area (Molecular_PolarSurfaceArea), and number of rotatable bonds (Num_RotatableBonds). Next, we introduced a new Boolean field and incorporated it into the molecule SDF file as a filter for chemical-physical properties. The filter is assigned a value of "true" if the following criteria are satisfied: Molecular_weight < 800, AlogP < 7, AlogP > -1, Molecular_PolarSurfaceArea (Å 2 ) < 125, and Num_RotatableBonds < 12. Otherwise, the filter is set to "false". Secondary Filtering for Hit Calling Using SAscore, QED and GBVI/WSA ΔG Scores. Following the initial filtering, firstly all compounds that passed the chemical-physical properties filters were subjected to further filtering using the synthetic accessibility score (SAscore or SAS) and quantitative estimation of drug-likeness (QED) score obtained from RDKit with default parameter settings. In our approximation, the SAscore is calculated as a combination of two components :