Towards automatic derivation of geometry-based descriptors as surrogates for complex structural 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 three families of enzymes used: dehalogenase, aldehyde reductase and nitrilase.

For each enzyme, the docked structures, docked parameters and scripts to analyze them further are present. Moreover, the protocol that derives geometric descriptors from docked structures is also present.

This work was supported by the National Science Centre, Poland (grant no. 2020/37/N/NZ2/00967)