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Protein model quality assessment using 3D oriented convolutional neural networks

Guillaume Pagès 1 Benoit Charmettant 1 Sergei Grudinin 1
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, Grenoble INP - Institut polytechnique de Grenoble - Grenoble Institute of Technology, LJK - Laboratoire Jean Kuntzmann
Abstract : Protein model quality assessment (QA) is a crucial and yet open problem in structural bioinformatics. The current best methods for single-model QA typically combine results from different approaches, each based on different input features constructed by experts in the field. Then, the prediction model is trained using a machine-learning algorithm. Recently, with the development of convolutional neural networks (CNN), the training paradigm has changed. In computer vision, the expert-developed features have been significantly overpassed by automatically trained convolutional filters. This motivated us to apply a three-dimensional (3D) CNN to the problem of protein model QA. We developed a novel method for single-model QA called Ornate. Ornate (Oriented Routed Neural network with Automatic Typing) is a residue-wise scoring function that takes as input 3D density maps. It predicts the local (residue-wise) and the global model quality through a deep 3D CNN. Specifically, Ornate aligns the input density map, corresponding to each residue and its neighborhood, with the backbone topology of this residue. This circumvents the problem of ambiguous orientations of the initial models. Also, Ornate includes automatic identification of atom types and dynamic routing of the data in the network. Established benchmarks (CASP 11 and CASP 12) demonstrate the state-of-the-art performance of our approach among single-model QA methods. The method is available at It consists of a C++ executable that transforms molecular structures into volumetric density maps, and a Python code based on the TensorFlow framework for applying the Ornate model to these maps.
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Submitted on : Monday, October 22, 2018 - 2:03:40 PM
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Guillaume Pagès, Benoit Charmettant, Sergei Grudinin. Protein model quality assessment using 3D oriented convolutional neural networks. Bioinformatics, Oxford University Press (OUP), 2019, 35 (18), pp.3313-3319. ⟨10.1093/bioinformatics/btz122⟩. ⟨hal-01899468⟩



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