Abstract
BitterX is an open-access tool aimed at providing a platform for identifying human bitter taste receptors, TAS2Rs, for small molecules. It predicts TAS2Rs from the molecular structures of arbitrary chemicals by integrating two individual functionalities: bitterant verification and TAS2R recognition. Using BitterX, several novel bitterants and their receptors were predicted and experimentally validated in the study. Therefore, BitterX may be an effective method for deciphering bitter taste coding and could be a useful tool for both basic bitter research in academia and new bitterant discoveries in the industry.
Highlights
BitterX is an open-access tool aimed at providing a platform for identifying human bitter taste receptors, TAS2Rs, for small molecules
Pseudo non-bitterants were obtained from a large chemical database, known as the Available Chemicals Directory (ACD, http://www.accelrys.com), in which all compounds without the label “Bitter” were clustered into 519 classes using the fingerprint encoded in Openbabel
The positive and negative sets were combined into the final dataset, which consisted of 1078 entries that were used to build a classification model for bitterants
Summary
BitterX is an open-access tool aimed at providing a platform for identifying human bitter taste receptors, TAS2Rs, for small molecules. It predicts TAS2Rs from the molecular structures of arbitrary chemicals by integrating two individual functionalities: bitterant verification and TAS2R recognition. We present for the first time a web server tool that can be used to predict the human bitter taste receptors used for certain small molecules. This tool first identifies a bitterant and predicts its candidate TAS2Rs; it functions using two individual models aimed at defining a bitterant and predicting its candidate TAS2Rs. In our benchmark evaluations in the study, the models for bitterant determination and receptor recognition were sufficiently accurate using the test data. The dual prediction capability and the user-friendly interface of this web server can be readily utilized in experiments involving TAS2Rs and may serve as a starting point for identifying the respective receptors for chemicals of interest by allowing a more informed approach in selecting both bitterants and their receptors
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