Machine learning assessment of the binding region as a tool for more efficient computational receptor-ligand docking.

We present a combined computational approach to protein-ligand binding, which consists of two steps: (1) a deep neural network is used to locate a binding region on a target protein, and (2) molecular docking of a ligand is performed within the specified region to obtain the best pose using Autodock Vina. Our in-house designed neural network was trained using the PepBDB dataset. Although the training dataset consisted of protein-peptide complexes, we show that the approach is not limited to peptides, but also works remarkably well for a large class of non-peptide ligands. The results are compared with those in which the binding region (first step) was provided by Accluster. In cases where no prior experimental data on the binding region are available, our deep neural network provides a fast and effective alternative to classical software for its localization. Our code is available at https://github.com/mksmd/NNforDocking.