Pocket2Mol, its source code and models are freely available from Github (). The MOE, OpenEye, R and Pipeline Pilot program packages are commercial software with paid licenses. The RDkit library including SAscore and QED score codes are free of charge in RDKit, and its components are mostly released under the BSD 2-Clause License. Sample calculations and our scripts for Pocket Crafter workflow are available upon reasonable request. The 1.1 million compounds HTRF screen data set used for comparison with Pocket Crafter results in this study is proprietary to Novartis. This piece of data is not publicly available due to intellectual property restrictions. 2029 compounds HTRF data was shown in Figure . Molecular structures are shown in the figure and SMILEs are in supporting information. All X-ray structure data are available in PDB public data sources as the IDs indicated. Supporting Information. The following files are available free of charge. SMILES_Molecular formula strings (CSV); Supplementary Table : Protein Ligand Interaction Fingerprints (PLIF) summary.