Identifying compound classes through machine learning
Published Date: 11/23/2020
Source: phys.org
Everything that lives has metabolites, produces metabolites and consumes metabolites. These molecules arise as intermediate and end products from chemical processes in an organism's metabolism. Therefore, they not only have huge significance for our lives, but they also provide valuable information about the condition of a living being or an environment. For example, metabolites can be used to detect diseases or, in the field of environmental technology, to examine drinking water samples. However, the diversity of these chemical compounds causes difficulties in scientific research. To date, only few molecules and their properties are known. If a sample is analyzed in the laboratory, only a relatively small proportion of it can be identified, while the majority of molecules remain unknown.