3,609 research outputs found
Detecting drug-drug interactions using artificial neural networks and classic graph similarity measures
Drug-drug interactions are preventable causes of medical injuries and often
result in doctor and emergency room visits. Computational techniques can be
used to predict potential drug-drug interactions. We approach the drug-drug
interaction prediction problem as a link prediction problem and present two
novel methods for drug-drug interaction prediction based on artificial neural
networks and factor propagation over graph nodes: adjacency matrix
factorization (AMF) and adjacency matrix factorization with propagation (AMFP).
We conduct a retrospective analysis by training our models on a previous
release of the DrugBank database with 1,141 drugs and 45,296 drug-drug
interactions and evaluate the results on a later version of DrugBank with 1,440
drugs and 248,146 drug-drug interactions. Additionally, we perform a holdout
analysis using DrugBank. We report an area under the receiver operating
characteristic curve score of 0.807 and 0.990 for the retrospective and holdout
analyses respectively. Finally, we create an ensemble-based classifier using
AMF, AMFP, and existing link prediction methods and obtain an area under the
receiver operating characteristic curve of 0.814 and 0.991 for the
retrospective and the holdout analyses. We demonstrate that AMF and AMFP
provide state of the art results compared to existing methods and that the
ensemble-based classifier improves the performance by combining various
predictors. These results suggest that AMF, AMFP, and the proposed
ensemble-based classifier can provide important information during drug
development and regarding drug prescription given only partial or noisy data.
These methods can also be used to solve other link prediction problems. Drug
embeddings (compressed representations) created when training our models using
the interaction network have been made public
Graph Representation Learning in Biomedicine
Biomedical networks are universal descriptors of systems of interacting
elements, from protein interactions to disease networks, all the way to
healthcare systems and scientific knowledge. With the remarkable success of
representation learning in providing powerful predictions and insights, we have
witnessed a rapid expansion of representation learning techniques into
modeling, analyzing, and learning with such networks. In this review, we put
forward an observation that long-standing principles of networks in biology and
medicine -- while often unspoken in machine learning research -- can provide
the conceptual grounding for representation learning, explain its current
successes and limitations, and inform future advances. We synthesize a spectrum
of algorithmic approaches that, at their core, leverage graph topology to embed
networks into compact vector spaces, and capture the breadth of ways in which
representation learning is proving useful. Areas of profound impact include
identifying variants underlying complex traits, disentangling behaviors of
single cells and their effects on health, assisting in diagnosis and treatment
of patients, and developing safe and effective medicines
Artificial intelligence in cancer target identification and drug discovery
Artificial intelligence is an advanced method to identify novel anticancer targets and discover novel drugs from biology networks because the networks can effectively preserve and quantify the interaction between components of cell systems underlying human diseases such as cancer. Here, we review and discuss how to employ artificial intelligence approaches to identify novel anticancer targets and discover drugs. First, we describe the scope of artificial intelligence biology analysis for novel anticancer target investigations. Second, we review and discuss the basic principles and theory of commonly used network-based and machine learning-based artificial intelligence algorithms. Finally, we showcase the applications of artificial intelligence approaches in cancer target identification and drug discovery. Taken together, the artificial intelligence models have provided us with a quantitative framework to study the relationship between network characteristics and cancer, thereby leading to the identification of potential anticancer targets and the discovery of novel drug candidates
Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment
Transcriptomics data are relevant to address a number of challenges in Toxicogenomics (TGx). After careful planning of exposure conditions and data preprocessing, the TGx data can be used in predictive toxicology, where more advanced modelling techniques are applied. The large volume of molecular profiles produced by omics-based technologies allows the development and application of artificial intelligence (AI) methods in TGx. Indeed, the publicly available omics datasets are constantly increasing together with a plethora of different methods that are made available to facilitate their analysis, interpretation and the generation of accurate and stable predictive models. In this review, we present the state-of-the-art of data modelling applied to transcriptomics data in TGx. We show how the benchmark dose (BMD) analysis can be applied to TGx data. We review read across and adverse outcome pathways (AOP) modelling methodologies. We discuss how network-based approaches can be successfully employed to clarify the mechanism of action (MOA) or specific biomarkers of exposure. We also describe the main AI methodologies applied to TGx data to create predictive classification and regression models and we address current challenges. Finally, we present a short description of deep learning (DL) and data integration methodologies applied in these contexts. Modelling of TGx data represents a valuable tool for more accurate chemical safety assessment. This review is the third part of a three-article series on Transcriptomics in Toxicogenomics
Transcriptomics in Toxicogenomics, Part III : Data Modelling for Risk Assessment
Transcriptomics data are relevant to address a number of challenges in Toxicogenomics (TGx). After careful planning of exposure conditions and data preprocessing, the TGx data can be used in predictive toxicology, where more advanced modelling techniques are applied. The large volume of molecular profiles produced by omics-based technologies allows the development and application of artificial intelligence (AI) methods in TGx. Indeed, the publicly available omics datasets are constantly increasing together with a plethora of different methods that are made available to facilitate their analysis, interpretation and the generation of accurate and stable predictive models. In this review, we present the state-of-the-art of data modelling applied to transcriptomics data in TGx. We show how the benchmark dose (BMD) analysis can be applied to TGx data. We review read across and adverse outcome pathways (AOP) modelling methodologies. We discuss how network-based approaches can be successfully employed to clarify the mechanism of action (MOA) or specific biomarkers of exposure. We also describe the main AI methodologies applied to TGx data to create predictive classification and regression models and we address current challenges. Finally, we present a short description of deep learning (DL) and data integration methodologies applied in these contexts. Modelling of TGx data represents a valuable tool for more accurate chemical safety assessment. This review is the third part of a three-article series on Transcriptomics in Toxicogenomics.Peer reviewe
A Comprehensive Survey on Deep Graph Representation Learning
Graph representation learning aims to effectively encode high-dimensional
sparse graph-structured data into low-dimensional dense vectors, which is a
fundamental task that has been widely studied in a range of fields, including
machine learning and data mining. Classic graph embedding methods follow the
basic idea that the embedding vectors of interconnected nodes in the graph can
still maintain a relatively close distance, thereby preserving the structural
information between the nodes in the graph. However, this is sub-optimal due
to: (i) traditional methods have limited model capacity which limits the
learning performance; (ii) existing techniques typically rely on unsupervised
learning strategies and fail to couple with the latest learning paradigms;
(iii) representation learning and downstream tasks are dependent on each other
which should be jointly enhanced. With the remarkable success of deep learning,
deep graph representation learning has shown great potential and advantages
over shallow (traditional) methods, there exist a large number of deep graph
representation learning techniques have been proposed in the past decade,
especially graph neural networks. In this survey, we conduct a comprehensive
survey on current deep graph representation learning algorithms by proposing a
new taxonomy of existing state-of-the-art literature. Specifically, we
systematically summarize the essential components of graph representation
learning and categorize existing approaches by the ways of graph neural network
architectures and the most recent advanced learning paradigms. Moreover, this
survey also provides the practical and promising applications of deep graph
representation learning. Last but not least, we state new perspectives and
suggest challenging directions which deserve further investigations in the
future
Designing Data-Driven Learning Algorithms: A Necessity to Ensure Effective Post-Genomic Medicine and Biomedical Research
Advances in sequencing technology have significantly contributed to shaping the area of genetics and enabled the identification of genetic variants associated with complex traits through genome-wide association studies. This has provided insights into genetic medicine, in which case, genetic factors influence variability in disease and treatment outcomes. On the other side, the missing or hidden heritability has suggested that the host quality of life and other environmental factors may also influence differences in disease risk and drug/treatment responses in genomic medicine, and orient biomedical research, even though this may be highly constrained by genetic capabilities. It is expected that combining these different factors can yield a paradigm-shift of personalized medicine and lead to a more effective medical treatment. With existing “big data” initiatives and high-performance computing infrastructures, there is a need for data-driven learning algorithms and models that enable the selection and prioritization of relevant genetic variants (post-genomic medicine) and trigger effective translation into clinical practice. In this chapter, we survey and discuss existing machine learning algorithms and post-genomic analysis models supporting the process of identifying valuable markers
Graph embedding and geometric deep learning relevance to network biology and structural chemistry
Graphs are used as a model of complex relationships among data in biological science since the advent of systems biology in the early 2000. In particular, graph data analysis and graph data mining play an important role in biology interaction networks, where recent techniques of artificial intelligence, usually employed in other type of networks (e.g., social, citations, and trademark networks) aim to implement various data mining tasks including classification, clustering, recommendation, anomaly detection, and link prediction. The commitment and efforts of artificial intelligence research in network biology are motivated by the fact that machine learning techniques are often prohibitively computational demanding, low parallelizable, and ultimately inapplicable, since biological network of realistic size is a large system, which is characterised by a high density of interactions and often with a non-linear dynamics and a non-Euclidean latent geometry. Currently, graph embedding emerges as the new learning paradigm that shifts the tasks of building complex models for classification, clustering, and link prediction to learning an informative representation of the graph data in a vector space so that many graph mining and learning tasks can be more easily performed by employing efficient non-iterative traditional models (e.g., a linear support vector machine for the classification task). The great potential of graph embedding is the main reason of the flourishing of studies in this area and, in particular, the artificial intelligence learning techniques. In this mini review, we give a comprehensive summary of the main graph embedding algorithms in light of the recent burgeoning interest in geometric deep learning
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