Dataset Information

SimCAL: a flexible tool to compute biochemical reaction similarity.

ABSTRACT: BACKGROUND:Computation of reaction similarity is a pre-requisite for several bioinformatics applications including enzyme identification for specific biochemical reactions, enzyme classification and mining for specific inhibitors. Reaction similarity is often assessed at either two levels: (i) comparison across all the constituent substrates and products of a reaction, reaction level similarity, (ii) comparison at the transformation center with various degrees of neighborhood, transformation level similarity. Existing reaction similarity computation tools are designed for specific applications and use different features and similarity measures. A single system integrating these diverse features enables comparison of the impact of different molecular properties on similarity score computation. RESULTS:To address these requirements, we present SimCAL, an integrated system to calculate reaction similarity with novel features and capability to perform comparative assessment. SimCAL provides reaction similarity computation at both whole reaction level and transformation level. Novel physicochemical features such as stereochemistry, mass, volume and charge are included in computing reaction fingerprint. Users can choose from four different fingerprint types and nine molecular similarity measures. Further, a comparative assessment of these features is also enabled. The performance of SimCAL is assessed on 3,688,122 reaction pairs with Enzyme Commission (EC) number from MetaCyc and achieved an area under the curve (AUC) of >?0.9. In addition, SimCAL results showed strong correlation with state-of-the-art EC-BLAST and molecular signature based reaction similarity methods. CONCLUSIONS:SimCAL is developed in java and is available as a standalone tool, with intuitive, user-friendly graphical interface and also as a console application. With its customizable feature selection and similarity calculations, it is expected to cater a wide audience interested in studying and analyzing biochemical reactions and metabolic networks.

SUBMITTER: Sivakumar TV

PROVIDER: S-EPMC6029250 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

SimCAL: a flexible tool to compute biochemical reaction similarity.

Sivakumar Tadi Venkata TV Bhaduri Anirban A Duvvuru Muni Rajasekhara Reddy RR Park Jin Hwan JH Kim Tae Yong TY

BMC bioinformatics 20180703 1

<h4>Background</h4>Computation of reaction similarity is a pre-requisite for several bioinformatics applications including enzyme identification for specific biochemical reactions, enzyme classification and mining for specific inhibitors. Reaction similarity is often assessed at either two levels: (i) comparison across all the constituent substrates and products of a reaction, reaction level similarity, (ii) comparison at the transformation center with various degrees of neighborhood, transforma ...[more]

PMID: 29969981

Similar Datasets

Project description:BackgroundMitochondrial respiration is central to cellular and organismal health in eukaryotes. In baker's yeast, however, respiration is dispensable under fermentation conditions. Because yeast are tolerant of this mitochondrial dysfunction, yeast are widely used by biologists as a model organism to ask a variety of questions about the integrity of mitochondrial respiration. Fortunately, baker's yeast also display a visually identifiable Petite colony phenotype that indicates when cells are incapable of respiration. Petite colonies are smaller than their Grande (wild-type) counterparts, and their frequency can be used to infer the integrity of mitochondrial respiration in populations of cells. Unfortunately, the computation of Petite colony frequencies currently relies on laborious manual colony counting methods which limit both experimental throughput and reproducibility.ResultsTo address these problems, we introduce a deep learning enabled tool, petiteFinder, that increases the throughput of the Petite frequency assay. This automated computer vision tool detects Grande and Petite colonies and computes Petite colony frequencies from scanned images of Petri dishes. It achieves accuracy comparable to human annotation but at up to 100 times the speed and outperforms semi-supervised Grande/Petite colony classification approaches. Combined with the detailed experimental protocols we provide, we believe this study can serve as a foundation to standardize this assay. Finally, we comment on how Petite colony detection as a computer vision problem highlights ongoing difficulties with small object detection in existing object detection architectures.ConclusionColony detection with petiteFinder results in high accuracy Petite and Grande detection in images in a completely automated fashion. It addresses issues in scalability and reproducibility of the Petite colony assay which currently relies on manual colony counting. By constructing this tool and providing details of experimental conditions, we hope this study will enable larger-scale experiments that rely on Petite colony frequencies to infer mitochondrial function in yeast.

Dataset Information

SimCAL: a flexible tool to compute biochemical reaction similarity.

Publications

SimCAL: a flexible tool to compute biochemical reaction similarity.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets