Towards automatic derivation of geometry-based descriptors as surrogates for complex computational approaches in enzyme-substrate prediction

Dataset produced for the Project PRELUDIUM19 2020/37/N/NZ2/00967 entitled: "Towards automatic derivation of geometry-based descriptors as surrogates for complex structural approaches in enzyme-substrate prediction" The dataset counts with the two families of enzymes used: haloalkane dehalogenase (HLD), and aldehyde reductase (AldR). For each enzyme, the docked structures, docked parameters and outputs are provided in their corresponding folders. This work was supported by the National Science Centre, Poland (Grant Number 2020/37/N/NZ2/00967). The computations were performed at the Poznan Supercomputing and Networking Center.