AKScore2

This repository contains the training docked conformation data to train AK-Score2 model. The zip file contains the all near-native and conformational and cross-docked decoy complex structures. Decoy is divided into conformatinoal decoy of the native ligand, cross-docked decoy docked with other ligands in pdbbind v2020, and random-docked decoy generated randomly from the Enamin dataset. All decoy docking poses were created using AutoDock-GPU v1.5.3. In the case of AutoDock-GPU, the grid center was used as the center coordinate of the native ligand. The grid box size of AutoDock-GPU was used as 22.5 Å X 22.5 Å X 22.5 Å.