We are analyzing https://link.springer.com/article/10.1186/s12859-019-2672-1.

Title:
Predicting protein-ligand binding residues with deep convolutional neural networks | BMC Bioinformatics
Description:
Background Ligand-binding proteins play key roles in many biological processes. Identification of protein-ligand binding residues is important in understanding the biological functions of proteins. Existing computational methods can be roughly categorized as sequence-based or 3D-structure-based methods. All these methods are based on traditional machine learning. In a series of binding residue prediction tasks, 3D-structure-based methods are widely superior to sequence-based methods. However, due to the great number of proteins with known amino acid sequences, sequence-based methods have considerable room for improvement with the development of deep learning. Therefore, prediction of protein-ligand binding residues with deep learning requires study. Results In this study, we propose a new sequence-based approach called DeepCSeqSite for ab initio protein-ligand binding residue prediction. DeepCSeqSite includes a standard edition and an enhanced edition. The classifier of DeepCSeqSite is based on a deep convolutional neural network. Several convolutional layers are stacked on top of each other to extract hierarchical features. The size of the effective context scope is expanded as the number of convolutional layers increases. The long-distance dependencies between residues can be captured by the large effective context scope, and stacking several layers enables the maximum length of dependencies to be precisely controlled. The extracted features are ultimately combined through one-by-one convolution kernels and softmax to predict whether the residues are binding residues. The state-of-the-art ligand-binding method COACH and some of its submethods are selected as baselines. The methods are tested on a set of 151 nonredundant proteins and three extended test sets. Experiments show that the improvement of the Matthews correlation coefficient (MCC) is no less than 0.05. In addition, a training data augmentation method that slightly improves the performance is discussed in this study. Conclusions Without using any templates that include 3D-structure data, DeepCSeqSite significantlyoutperforms existing sequence-based and 3D-structure-based methods, including COACH. Augmentation of the training sets slightly improves the performance. The model, code and datasets are available at https://github.com/yfCuiFaith/DeepCSeqSite .
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Keywords {🔍}

binding, residues, prediction, residue, methods, sequence, input, data, convolutional, protein, neural, network, training, google, scholar, sets, endcssi, acid, networks, stddcssi, size, pubmed, deep, features, dcssi, number, structure, proteins, output, proteinligand, feature, information, learning, table, amino, context, convolution, method, ions, layers, performance, block, times, sequences, generalization, study, results, length, representation, testing,

Topics {✒️}

org/csdl/proceedings/cvpr/2016/8851/00/8851a770-abs cc/paper/5423-generative-adversarial-nets existing 3d-structure-based methods 3d-structure-based methods depend predicting ligand-binding sites protein–ligand interactions qiwen dong & daocheng hong protein-ligand binding residues 3d-structure-based methods 3d-structure-based methods [1 sequence-based method s-si compound-protein interaction prediction ligand-binding residues tend ligand-binding site prediction include 3d-structure data finite 3d-structure data national key research 3d-structure data relative organize low-level features ligand binding sites article download pdf position-specific scoring matrices ultra-deep learning model semi-manually curated database rna binding sites position-specific score matrix protein-ligand interaction protein structure prediction composite machine-learning algorithm long short-term memory protein–ligand complex deep neural networks extract low-level features zinc binding sites endcs-si significantly outperform protein interactions dcs-si remains close convolutional neural networks ligand binding residues main evaluation metrics 3d-structure data protein contact map full access related subjects gated convolutional networks privacy choices/manage cookies predicting binding residues processing variable-length inputs template-based transferals data augmentation based

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WebPage:
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         headline:Predicting protein-ligand binding residues with deep convolutional neural networks
         description:Ligand-binding proteins play key roles in many biological processes. Identification of protein-ligand binding residues is important in understanding the biological functions of proteins. Existing computational methods can be roughly categorized as sequence-based or 3D-structure-based methods. All these methods are based on traditional machine learning. In a series of binding residue prediction tasks, 3D-structure-based methods are widely superior to sequence-based methods. However, due to the great number of proteins with known amino acid sequences, sequence-based methods have considerable room for improvement with the development of deep learning. Therefore, prediction of protein-ligand binding residues with deep learning requires study. In this study, we propose a new sequence-based approach called DeepCSeqSite for ab initio protein-ligand binding residue prediction. DeepCSeqSite includes a standard edition and an enhanced edition. The classifier of DeepCSeqSite is based on a deep convolutional neural network. Several convolutional layers are stacked on top of each other to extract hierarchical features. The size of the effective context scope is expanded as the number of convolutional layers increases. The long-distance dependencies between residues can be captured by the large effective context scope, and stacking several layers enables the maximum length of dependencies to be precisely controlled. The extracted features are ultimately combined through one-by-one convolution kernels and softmax to predict whether the residues are binding residues. The state-of-the-art ligand-binding method COACH and some of its submethods are selected as baselines. The methods are tested on a set of 151 nonredundant proteins and three extended test sets. Experiments show that the improvement of the Matthews correlation coefficient (MCC) is no less than 0.05. In addition, a training data augmentation method that slightly improves the performance is discussed in this study. Without using any templates that include 3D-structure data, DeepCSeqSite significantlyoutperforms existing sequence-based and 3D-structure-based methods, including COACH. Augmentation of the training sets slightly improves the performance. The model, code and datasets are available at https://github.com/yfCuiFaith/DeepCSeqSite .
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      headline:Predicting protein-ligand binding residues with deep convolutional neural networks
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         Algorithms
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