Bitter-tasting assessment is often an arduous and tedious task. Basically there are two types of experimental taste evaluations: in-vivo and in-vitro approaches, which are systematically reviewed by Anand et al. (2007). One of the most direct methods is called “human taste panel studies,” which evaluates the taste of standard and test stimuli in the healthy human volunteers with the well-designed protocols (Anand et al., 2007). However, this experimental method has its major disadvantage due to the higher probability of toxicity for the bitter compounds, which will cause the safety and ethical issues and consequently limit its application in the high-throughput screening of the bitterants. In contrast to the experimental methods, in-silico method provides a cheap and rapid alternative to identify the most likely bitterants from the small-molecule database (Bahia et al., 2018). Thus, the computational prediction of the bitterant becomes more and more important prior to the laborious and time-consuming experimental taste assessment.