Theoretical and Computational Chemistry

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

U. Deva Priyakumar International Institute of Information Technology, Hyderabad


A structure-based drug design pipeline involves the development of potential drug molecules or ligands that form stable complexes with a given receptor at its binding site. A prerequisite to this is finding druggable and functionally relevant binding sites on the 3D structure of the protein. Although several methods for detecting binding sites have been developed beforehand, a majority of them surprisingly fail in the identification and ranking of binding sites accurately. The rapid adoption and success of deep learning algorithms in various sections of structural biology beckons the usage of such algorithms for accurate binding site detection. As a combination of geometry based software and deep learning, we report a novel framework, DeepPocket that utilises 3D convolutional neural networks for the rescoring of pockets identified by Fpocket and further segments these identified cavities on the protein surface. Apart from this, we also propose another dataset SC6K containing protein structures submitted in the Protein Data Bank (PDB) from January 2018 till February 2020 for ligand binding site (LBS) detection. DeepPocket's results on various binding site datasets and SC6K highlights its better performance over current state-of-the-art methods and good generalization ability over novel structures.


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Supplementary material

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