Dataset Information

Jaccard/Tanimoto similarity test and estimation methods for biological presence-absence data.

ABSTRACT:

Background

A survey of presences and absences of specific species across multiple biogeographic units (or bioregions) are used in a broad area of biological studies from ecology to microbiology. Using binary presence-absence data, we evaluate species co-occurrences that help elucidate relationships among organisms and environments. To summarize similarity between occurrences of species, we routinely use the Jaccard/Tanimoto coefficient, which is the ratio of their intersection to their union. It is natural, then, to identify statistically significant Jaccard/Tanimoto coefficients, which suggest non-random co-occurrences of species. However, statistical hypothesis testing using this similarity coefficient has been seldom used or studied.

Results

We introduce a hypothesis test for similarity for biological presence-absence data, using the Jaccard/Tanimoto coefficient. Several key improvements are presented including unbiased estimation of expectation and centered Jaccard/Tanimoto coefficients, that account for occurrence probabilities. The exact and asymptotic solutions are derived. To overcome a computational burden due to high-dimensionality, we propose the bootstrap and measurement concentration algorithms to efficiently estimate statistical significance of binary similarity. Comprehensive simulation studies demonstrate that our proposed methods produce accurate p-values and false discovery rates. The proposed estimation methods are orders of magnitude faster than the exact solution, particularly with an increasing dimensionality. We showcase their applications in evaluating co-occurrences of bird species in 28 islands of Vanuatu and fish species in 3347 freshwater habitats in France. The proposed methods are implemented in an open source R package called jaccard (https://cran.r-project.org/package=jaccard).

Conclusion

We introduce a suite of statistical methods for the Jaccard/Tanimoto similarity coefficient for binary data, that enable straightforward incorporation of probabilistic measures in analysis for species co-occurrences. Due to their generality, the proposed methods and implementations are applicable to a wide range of binary data arising from genomics, biochemistry, and other areas of science.

SUBMITTER: Chung NC

PROVIDER: S-EPMC6929325 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Publications

Jaccard/Tanimoto similarity test and estimation methods for biological presence-absence data.

Chung Neo Christopher NC Miasojedow BłaŻej B Startek Michał M Gambin Anna A

BMC bioinformatics 20191224 Suppl 15

<h4>Background</h4>A survey of presences and absences of specific species across multiple biogeographic units (or bioregions) are used in a broad area of biological studies from ecology to microbiology. Using binary presence-absence data, we evaluate species co-occurrences that help elucidate relationships among organisms and environments. To summarize similarity between occurrences of species, we routinely use the Jaccard/Tanimoto coefficient, which is the ratio of their intersection to their u ...[more]

PMID: 31874610

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Project description:BACKGROUND:Interaction fingerprints (IFP) have been repeatedly shown to be valuable tools in virtual screening to identify novel hit compounds that can subsequently be optimized to drug candidates. As a complementary method to ligand docking, IFPs can be applied to quantify the similarity of predicted binding poses to a reference binding pose. For this purpose, a large number of similarity metrics can be applied, and various parameters of the IFPs themselves can be customized. In a large-scale comparison, we have assessed the effect of similarity metrics and IFP configurations to a number of virtual screening scenarios with ten different protein targets and thousands of molecules. Particularly, the effect of considering general interaction definitions (such as Any Contact, Backbone Interaction and Sidechain Interaction), the effect of filtering methods and the different groups of similarity metrics were studied. RESULTS:The performances were primarily compared based on AUC values, but we have also used the original similarity data for the comparison of similarity metrics with several statistical tests and the novel, robust sum of ranking differences (SRD) algorithm. With SRD, we can evaluate the consistency (or concordance) of the various similarity metrics to an ideal reference metric, which is provided by data fusion from the existing metrics. Different aspects of IFP configurations and similarity metrics were examined based on SRD values with analysis of variance (ANOVA) tests. CONCLUSION:A general approach is provided that can be applied for the reliable interpretation and usage of similarity measures with interaction fingerprints. Metrics that are viable alternatives to the commonly used Tanimoto coefficient were identified based on a comparison with an ideal reference metric (consensus). A careful selection of the applied bits (interaction definitions) and IFP filtering rules can improve the results of virtual screening (in terms of their agreement with the consensus metric). The open-source Python package FPKit was introduced for the similarity calculations and IFP filtering; it is available at: https://github.com/davidbajusz/fpkit .

Dataset Information

Jaccard/Tanimoto similarity test and estimation methods for biological presence-absence data.

Background

Results

Conclusion

Publications

Jaccard/Tanimoto similarity test and estimation methods for biological presence-absence data.

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