5,511 research outputs found
Link Mining for Kernel-based Compound-Protein Interaction Predictions Using a Chemogenomics Approach
Virtual screening (VS) is widely used during computational drug discovery to
reduce costs. Chemogenomics-based virtual screening (CGBVS) can be used to
predict new compound-protein interactions (CPIs) from known CPI network data
using several methods, including machine learning and data mining. Although
CGBVS facilitates highly efficient and accurate CPI prediction, it has poor
performance for prediction of new compounds for which CPIs are unknown. The
pairwise kernel method (PKM) is a state-of-the-art CGBVS method and shows high
accuracy for prediction of new compounds. In this study, on the basis of link
mining, we improved the PKM by combining link indicator kernel (LIK) and
chemical similarity and evaluated the accuracy of these methods. The proposed
method obtained an average area under the precision-recall curve (AUPR) value
of 0.562, which was higher than that achieved by the conventional Gaussian
interaction profile (GIP) method (0.425), and the calculation time was only
increased by a few percent
Machine Learning and Integrative Analysis of Biomedical Big Data.
Recent developments in high-throughput technologies have accelerated the accumulation of massive amounts of omics data from multiple sources: genome, epigenome, transcriptome, proteome, metabolome, etc. Traditionally, data from each source (e.g., genome) is analyzed in isolation using statistical and machine learning (ML) methods. Integrative analysis of multi-omics and clinical data is key to new biomedical discoveries and advancements in precision medicine. However, data integration poses new computational challenges as well as exacerbates the ones associated with single-omics studies. Specialized computational approaches are required to effectively and efficiently perform integrative analysis of biomedical data acquired from diverse modalities. In this review, we discuss state-of-the-art ML-based approaches for tackling five specific computational challenges associated with integrative analysis: curse of dimensionality, data heterogeneity, missing data, class imbalance and scalability issues
Classifying pairs with trees for supervised biological network inference
Networks are ubiquitous in biology and computational approaches have been
largely investigated for their inference. In particular, supervised machine
learning methods can be used to complete a partially known network by
integrating various measurements. Two main supervised frameworks have been
proposed: the local approach, which trains a separate model for each network
node, and the global approach, which trains a single model over pairs of nodes.
Here, we systematically investigate, theoretically and empirically, the
exploitation of tree-based ensemble methods in the context of these two
approaches for biological network inference. We first formalize the problem of
network inference as classification of pairs, unifying in the process
homogeneous and bipartite graphs and discussing two main sampling schemes. We
then present the global and the local approaches, extending the later for the
prediction of interactions between two unseen network nodes, and discuss their
specializations to tree-based ensemble methods, highlighting their
interpretability and drawing links with clustering techniques. Extensive
computational experiments are carried out with these methods on various
biological networks that clearly highlight that these methods are competitive
with existing methods.Comment: 22 page
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