DeepOlf: Deep Neural Network Based Architecture for Predicting Odorants and Their Interacting Olfactory Receptors.

Olfaction transduction mechanism is triggered by the binding of odorants to the specific olfactory receptors (OR's) present in the nasal cavity. Different odorants stimulate different OR's due to the difference in shape, physical and chemical properties. In this paper, a deep neural network architecture DeepOlf, based on molecular features and fingerprints of odorants and ORs, to predict whether a chemical compound is a potential odorant or not along with its interacting OR is proposed. Odorant identification and Odorant-OR interaction were modeled as a binary classification through multiple classifiers. The evaluation of these classifier's performance showed that the deep-neural network framework not only fits data with better accuracy in comparison to other classical methods (SVM, RF, k-NN) but also able to predict odorant-OR interactions more accurately. To our knowledge, this study is the first realization of deep learning ideas for the problem of odorant and interacting OR prediction. The accuracy of DeepOlf was found to be 94.83 and 99.92 percent for the prediction of odorants and Odorant- OR interactions respectively. Comparison of DeepOlf prediction with the existing SVM based prediction server, ODORactor, showed that better performance can be achieved with the proposed deep learning approach. The DeepOlf tool can be accessed at https://bioserver.iiita.ac.in/deepolf/.