Dataset Information

High precision protein functional site detection using 3D convolutional neural networks.

ABSTRACT: MOTIVATION:Accurate annotation of protein functions is fundamental for understanding molecular and cellular physiology. Data-driven methods hold promise for systematically deriving rules underlying the relationship between protein structure and function. However, the choice of protein structural representation is critical. Pre-defined biochemical features emphasize certain aspects of protein properties while ignoring others, and therefore may fail to capture critical information in complex protein sites. RESULTS:In this paper, we present a general framework that applies 3D convolutional neural networks (3DCNNs) to structure-based protein functional site detection. The framework can extract task-dependent features automatically from the raw atom distributions. We benchmarked our method against other methods and demonstrate better or comparable performance for site detection. Our deep 3DCNNs achieved an average recall of 0.955 at a precision threshold of 0.99 on PROSITE families, detected 98.89 and 92.88% of nitric oxide synthase and TRYPSIN-like enzyme sites in Catalytic Site Atlas, and showed good performance on challenging cases where sequence motifs are absent but a function is known to exist. Finally, we inspected the individual contributions of each atom to the classification decisions and show that our models successfully recapitulate known 3D features within protein functional sites. AVAILABILITY AND IMPLEMENTATION:The 3DCNN models described in this paper are available at https://simtk.org/projects/fscnn. SUPPLEMENTARY INFORMATION:Supplementary data are available at Bioinformatics online.

SUBMITTER: Torng W

PROVIDER: S-EPMC6499237 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

High precision protein functional site detection using 3D convolutional neural networks.

Torng Wen W Altman Russ B RB

Bioinformatics (Oxford, England) 20190501 9

<h4>Motivation</h4>Accurate annotation of protein functions is fundamental for understanding molecular and cellular physiology. Data-driven methods hold promise for systematically deriving rules underlying the relationship between protein structure and function. However, the choice of protein structural representation is critical. Pre-defined biochemical features emphasize certain aspects of protein properties while ignoring others, and therefore may fail to capture critical information in compl ...[more]

PMID: 31051039

Similar Datasets

Project description:Motivation:In addition to substitution frequency data from protein sequence alignments, many state-of-the-art methods for contact prediction rely on additional sources of information, or features, of protein sequences in order to predict residue-residue contacts, such as solvent accessibility, predicted secondary structure, and scores from other contact prediction methods. It is unclear how much of this information is needed to achieve state-of-the-art results. Here, we show that using deep neural network models, simple alignment statistics contain sufficient information to achieve state-of-the-art precision. Our prediction method, DeepCov, uses fully convolutional neural networks operating on amino-acid pair frequency or covariance data derived directly from sequence alignments, without using global statistical methods such as sparse inverse covariance or pseudolikelihood estimation. Results:Comparisons against CCMpred and MetaPSICOV2 show that using pairwise covariance data calculated from raw alignments as input allows us to match or exceed the performance of both of these methods. Almost all of the achieved precision is obtained when considering relatively local windows (around 15 residues) around any member of a given residue pairing; larger window sizes have comparable performance. Assessment on a set of shallow sequence alignments (fewer than 160 effective sequences) indicates that the new method is substantially more precise than CCMpred and MetaPSICOV2 in this regime, suggesting that improved precision is attainable on smaller sequence families. Overall, the performance of DeepCov is competitive with the state of the art, and our results demonstrate that global models, which employ features from all parts of the input alignment when predicting individual contacts, are not strictly needed in order to attain precise contact predictions. Availability and implementation:DeepCov is freely available at https://github.com/psipred/DeepCov. Supplementary information:Supplementary data are available at Bioinformatics online.

Project description:Background:Field phenotyping by remote sensing has received increased interest in recent years with the possibility of achieving high-throughput analysis of crop fields. Along with the various technological developments, the application of machine learning methods for image analysis has enhanced the potential for quantitative assessment of a multitude of crop traits. For wheat breeding purposes, assessing the production of wheat spikes, as the grain-bearing organ, is a useful proxy measure of grain production. Thus, being able to detect and characterize spikes from images of wheat fields is an essential component in a wheat breeding pipeline for the selection of high yielding varieties. Results:We have applied a deep learning approach to accurately detect, count and analyze wheat spikes for yield estimation. We have tested the approach on a set of images of wheat field trial comprising 10 varieties subjected to three fertilizer treatments. The images have been captured over one season, using high definition RGB cameras mounted on a land-based imaging platform, and viewing the wheat plots from an oblique angle. A subset of in-field images has been accurately labeled by manually annotating all the spike regions. This annotated dataset, called SPIKE, is then used to train four region-based Convolutional Neural Networks (R-CNN) which take, as input, images of wheat plots, and accurately detect and count spike regions in each plot. The CNNs also output the spike density and a classification probability for each plot. Using the same R-CNN architecture, four different models were generated based on four different datasets of training and testing images captured at various growth stages. Despite the challenging field imaging conditions, e.g., variable illumination conditions, high spike occlusion, and complex background, the four R-CNN models achieve an average detection accuracy ranging from 88 to 94% across different sets of test images. The most robust R-CNN model, which achieved the highest accuracy, is then selected to study the variation in spike production over 10 wheat varieties and three treatments. The SPIKE dataset and the trained CNN are the main contributions of this paper. Conclusion:With the availability of good training datasets such us the SPIKE dataset proposed in this article, deep learning techniques can achieve high accuracy in detecting and counting spikes from complex wheat field images. The proposed robust R-CNN model, which has been trained on spike images captured during different growth stages, is optimized for application to a wider variety of field scenarios. It accurately quantifies the differences in yield produced by the 10 varieties we have studied, and their respective responses to fertilizer treatment. We have also observed that the other R-CNN models exhibit more specialized performances. The data set and the R-CNN model, which we make publicly available, have the potential to greatly benefit plant breeders by facilitating the high throughput selection of high yielding varieties.

Dataset Information

High precision protein functional site detection using 3D convolutional neural networks.

Publications

High precision protein functional site detection using 3D convolutional neural networks.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets