Dataset Information

Integrating species and interactions into similarity metrics: a graph theory-based approach to understanding community similarity.

ABSTRACT: Community similarity is often assessed through similarities in species occurrences and abundances (i.e., compositional similarity) or through the distribution of species interactions (i.e., interaction similarity). Unfortunately, the joint empirical evaluation of both is still a challenge. Here, we analyze community similarity in ecological systems in order to evaluate the extent to which indices based exclusively on species composition differ from those that incorporate species interactions. Borrowing tools from graph theory, we compared the classic Jaccard index with the graph edit distance (GED), a metric that allowed us to combine species composition and interactions. We found that similarity measures computed using only taxonomic composition could differ strongly from those that include composition and interactions. We conclude that new indices that incorporate community features beyond composition will be more robust for assessing similitude between natural systems than those purely based on species occurrences. Our results have therefore important conceptual and practical consequences for the analysis of ecological communities.

SUBMITTER: Lopez DN

PROVIDER: S-EPMC6546078 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

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Integrating species and interactions into similarity metrics: a graph theory-based approach to understanding community similarity.

López Daniela N DN Camus Patricio A PA Valdivia Nelson N Estay Sergio A SA

PeerJ 20190531

Community similarity is often assessed through similarities in species occurrences and abundances (i.e., compositional similarity) or through the distribution of species interactions (i.e., interaction similarity). Unfortunately, the joint empirical evaluation of both is still a challenge. Here, we analyze community similarity in ecological systems in order to evaluate the extent to which indices based exclusively on species composition differ from those that incorporate species interactions. Bo ...[more]

PMID: 31183257

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Project description: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. Additionally, we compare our methods with multi-source data-based predictors using cross-validation. In the multi-source data comparison, our methods outperform various ensembles created using 29 different predictors based on several data sources. 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. Additionally, the results indicate that the interaction network (known DDIs) is the most useful data source for identifying potential DDIs and that our methods take advantage of it better than the other methods investigated. The methods we present 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.

Project description:BackgroundThe pharmaceutical field faces a significant challenge in validating drug target interactions (DTIs) due to the time and cost involved, leading to only a fraction being experimentally verified. To expedite drug discovery, accurate computational methods are essential for predicting potential interactions. Recently, machine learning techniques, particularly graph-based methods, have gained prominence. These methods utilize networks of drugs and targets, employing knowledge graph embedding (KGE) to represent structured information from knowledge graphs in a continuous vector space. This phenomenon highlights the growing inclination to utilize graph topologies as a means to improve the precision of predicting DTIs, hence addressing the pressing requirement for effective computational methodologies in the field of drug discovery.ResultsThe present study presents a novel approach called DTIOG for the prediction of DTIs. The methodology employed in this study involves the utilization of a KGE strategy, together with the incorporation of contextual information obtained from protein sequences. More specifically, the study makes use of Protein Bidirectional Encoder Representations from Transformers (ProtBERT) for this purpose. DTIOG utilizes a two-step process to compute embedding vectors using KGE techniques. Additionally, it employs ProtBERT to determine target-target similarity. Different similarity measures, such as Cosine similarity or Euclidean distance, are utilized in the prediction procedure. In addition to the contextual embedding, the proposed unique approach incorporates local representations obtained from the Simplified Molecular Input Line Entry Specification (SMILES) of drugs and the amino acid sequences of protein targets.ConclusionsThe effectiveness of the proposed approach was assessed through extensive experimentation on datasets pertaining to Enzymes, Ion Channels, and G-protein-coupled Receptors. The remarkable efficacy of DTIOG was showcased through the utilization of diverse similarity measures in order to calculate the similarities between drugs and targets. The combination of these factors, along with the incorporation of various classifiers, enabled the model to outperform existing algorithms in its ability to predict DTIs. The consistent observation of this advantage across all datasets underlines the robustness and accuracy of DTIOG in the domain of DTIs. Additionally, our case study suggests that the DTIOG can serve as a valuable tool for discovering new DTIs.

Dataset Information

Integrating species and interactions into similarity metrics: a graph theory-based approach to understanding community similarity.

Publications

Integrating species and interactions into similarity metrics: a graph theory-based approach to understanding community similarity.

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