Synthesizing maximal unbiased benchmarking data for virtual screening via deep reinforcement learning

This compressed file contains all datasets made for the validation of MUBD^syn. datasets_int_val: 17 cases in this folder are derived from MUBD for GPCRs (https://github.com/jwxia2014/ULS-UDS). MUBDreal was made by MUBD-DecoyMaker2.0 and MUBDsyn was made by MUBD-DecoyMaker^syn. datasets_ext_val_classical_VS: Five cases in this folder are derived from the shared cases of MUV and DUD-E. The active sets of MUV were taken as the input to make corresponding MUBD datasets. Files in SBVS are raw molecular docking results by smina. datasets_ext_val_ML_VS: Ten cases in this folder are derived from NRLiSt-BDB. Corresponding MUBD datasets were made as described above. All these datasets can be used for the reproduction of validation performed in the manuscript or to benchmark various virtual screening methods.