Mechanistic role of plant-based bitter principles and bitterness prediction for natural product studies II: prediction tools and case studies

Abstract

Abstract The first part of this chapter provides an overview of computer-based tools (algorithms, web servers, and software) for the prediction of bitterness in compounds. These tools all implement machine learning (ML) methods and are all freely accessible. For each tool, a brief description of the implemented method is provided, along with the training sets and the benchmarking results. In the second part, an attempt has been made to explain at the mechanistic level why some medicinal plants are bitter and how plants use bitter natural compounds, obtained through the biosynthetic process as important ingredients for adapting to the environment. A further exploration is made on the role of bitter natural products in the defense mechanism of plants against insect pest, herbivores, and other invaders. Case studies have focused on alkaloids, terpenoids, cyanogenic glucosides and phenolic derivatives.