DeepSite: protein-binding site predictor using 3D-convolutional neural networks
Jimenez, J.; Doerr, S.; Martinez-Rosell, G.; Rose, A. S.; De Fabritiis, G.
BIOINFORMATICS
2017
VL / 33 - BP / 3036 - EP / 3042
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.
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