707 research outputs found
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
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
A Comparative Study of Pairwise Learning Methods based on Kernel Ridge Regression
Many machine learning problems can be formulated as predicting labels for a
pair of objects. Problems of that kind are often referred to as pairwise
learning, dyadic prediction or network inference problems. During the last
decade kernel methods have played a dominant role in pairwise learning. They
still obtain a state-of-the-art predictive performance, but a theoretical
analysis of their behavior has been underexplored in the machine learning
literature.
In this work we review and unify existing kernel-based algorithms that are
commonly used in different pairwise learning settings, ranging from matrix
filtering to zero-shot learning. To this end, we focus on closed-form efficient
instantiations of Kronecker kernel ridge regression. We show that independent
task kernel ridge regression, two-step kernel ridge regression and a linear
matrix filter arise naturally as a special case of Kronecker kernel ridge
regression, implying that all these methods implicitly minimize a squared loss.
In addition, we analyze universality, consistency and spectral filtering
properties. Our theoretical results provide valuable insights in assessing the
advantages and limitations of existing pairwise learning methods.Comment: arXiv admin note: text overlap with arXiv:1606.0427
Drug Target Interaction Prediction Using Machine Learning Techniques – A Review
Drug discovery is a key process, given the rising and ubiquitous demand for medication to stay in good shape right through the course of one’s life. Drugs are small molecules that inhibit or activate the function of a protein, offering patients a host of therapeutic benefits. Drug design is the inventive process of finding new medication, based on targets or proteins. Identifying new drugs is a process that involves time and money. This is where computer-aided drug design helps cut time and costs. Drug design needs drug targets that are a protein and a drug compound, with which the interaction between a drug and a target is established. Interaction, in this context, refers to the process of discovering protein binding sites, which are protein pockets that bind with drugs. Pockets are regions on a protein macromolecule that bind to drug molecules. Researchers have been at work trying to determine new Drug Target Interactions (DTI) that predict whether or not a given drug molecule will bind to a target. Machine learning (ML) techniques help establish the interaction between drugs and their targets, using computer-aided drug design. This paper aims to explore ML techniques better for DTI prediction and boost future research. Qualitative and quantitative analyses of ML techniques show that several have been applied to predict DTIs, employing a range of classifiers. Though DTI prediction improves with negative drug target pairs (DTP), the lack of true negative DTPs has led to the use a particular dataset of drugs and targets. Using dynamic DTPs improves DTI prediction. Little attention has so far been paid to developing a new classifier for DTI classification, and there is, unquestionably, a need for better ones
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