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DeepSite: protein-binding site predictor using 3D-convolutional neural networks

2017; Oxford University Press; Volume: 33; Issue: 19 Linguagem: Inglês

10.1093/bioinformatics/btx350

1367-4811

José Jiménez-Luna, Stefan Doerr, Gerard Martínez-Rosell, Alexander Rose, Gianni De Fabritiis,

Machine Learning in Bioinformatics

Abstract Motivation An important step in structure-based drug design consists in the prediction of druggable binding sites. Several algorithms for detecting binding cavities, those likely to bind to a small drug compound, have been developed over the years by clever exploitation of geometric, chemical and evolutionary features of the protein. Results Here we present a novel knowledge-based approach that uses state-of-the-art convolutional neural networks, where the algorithm is learned by examples. In total, 7622 proteins from the scPDB database of binding sites have been evaluated using both a distance and a volumetric overlap approach. Our machine-learning based method demonstrates superior performance to two other competitive algorithmic strategies. Availability and implementation DeepSite is freely available at www.playmolecule.org. Users can submit either a PDB ID or PDB file for pocket detection to our NVIDIA GPU-equipped servers through a WebGL graphical interface. Supplementary information Supplementary data are available at Bioinformatics online.