25,733 research outputs found
Herb Target Prediction Based on Representation Learning of Symptom related Heterogeneous Network.
Traditional Chinese Medicine (TCM) has received increasing attention as a complementary approach or alternative to modern medicine. However, experimental methods for identifying novel targets of TCM herbs heavily relied on the current available herb-compound-target relationships. In this work, we present an Herb-Target Interaction Network (HTINet) approach, a novel network integration pipeline for herb-target prediction mainly relying on the symptom related associations. HTINet focuses on capturing the low-dimensional feature vectors for both herbs and proteins by network embedding, which incorporate the topological properties of nodes across multi-layered heterogeneous network, and then performs supervised learning based on these low-dimensional feature representations. HTINet obtains performance improvement over a well-established random walk based herb-target prediction method. Furthermore, we have manually validated several predicted herb-target interactions from independent literatures. These results indicate that HTINet can be used to integrate heterogeneous information to predict novel herb-target interactions
DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences
Identification of drug-target interactions (DTIs) plays a key role in drug
discovery. The high cost and labor-intensive nature of in vitro and in vivo
experiments have highlighted the importance of in silico-based DTI prediction
approaches. In several computational models, conventional protein descriptors
are shown to be not informative enough to predict accurate DTIs. Thus, in this
study, we employ a convolutional neural network (CNN) on raw protein sequences
to capture local residue patterns participating in DTIs. With CNN on protein
sequences, our model performs better than previous protein descriptor-based
models. In addition, our model performs better than the previous deep learning
model for massive prediction of DTIs. By examining the pooled convolution
results, we found that our model can detect binding sites of proteins for DTIs.
In conclusion, our prediction model for detecting local residue patterns of
target proteins successfully enriches the protein features of a raw protein
sequence, yielding better prediction results than previous approaches.Comment: 26 pages, 7 figure
Multi-Target Prediction: A Unifying View on Problems and Methods
Multi-target prediction (MTP) is concerned with the simultaneous prediction
of multiple target variables of diverse type. Due to its enormous application
potential, it has developed into an active and rapidly expanding research field
that combines several subfields of machine learning, including multivariate
regression, multi-label classification, multi-task learning, dyadic prediction,
zero-shot learning, network inference, and matrix completion. In this paper, we
present a unifying view on MTP problems and methods. First, we formally discuss
commonalities and differences between existing MTP problems. To this end, we
introduce a general framework that covers the above subfields as special cases.
As a second contribution, we provide a structured overview of MTP methods. This
is accomplished by identifying a number of key properties, which distinguish
such methods and determine their suitability for different types of problems.
Finally, we also discuss a few challenges for future research
TopologyNet: Topology based deep convolutional neural networks for biomolecular property predictions
Although deep learning approaches have had tremendous success in image, video
and audio processing, computer vision, and speech recognition, their
applications to three-dimensional (3D) biomolecular structural data sets have
been hindered by the entangled geometric complexity and biological complexity.
We introduce topology, i.e., element specific persistent homology (ESPH), to
untangle geometric complexity and biological complexity. ESPH represents 3D
complex geometry by one-dimensional (1D) topological invariants and retains
crucial biological information via a multichannel image representation. It is
able to reveal hidden structure-function relationships in biomolecules. We
further integrate ESPH and convolutional neural networks to construct a
multichannel topological neural network (TopologyNet) for the predictions of
protein-ligand binding affinities and protein stability changes upon mutation.
To overcome the limitations to deep learning arising from small and noisy
training sets, we present a multitask topological convolutional neural network
(MT-TCNN). We demonstrate that the present TopologyNet architectures outperform
other state-of-the-art methods in the predictions of protein-ligand binding
affinities, globular protein mutation impacts, and membrane protein mutation
impacts.Comment: 20 pages, 8 figures, 5 table
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