Identification of molecules by de novo molecule generation from NMR spectra

Abstract

Identification of molecules included in a sample from an NMR spectrum is a fundamental and important issue. Although there are various identification methods to compare NMR spectra with those of a database, many of them rely on the human. Hence, the identification of the molecule from its NMR spectrum largely depends on human. However, the human dependence means that there are some problems from the viewpoint of objectivity and their effort. To address this problem, we are developing the method to identify a molecule by combing a search algorithm with machine learning. In this presentation, we will show the application of a de novo molecule generator coupled with quantum chemical calculation to identify a molecule from molecular spectrum by designing molecular candidates.