ChiralFinder: Automated Detection of Stereogenic Elements and Discrimination of Stereoisomers in Complex Molecules

Molecular chirality has garnered intense interest across chemical sciences, biology, and medicine. The analysis of molecular chirality and stereoisomerism, encompassing the identification of stereogenic elements and the determination of stereoisomers' configurations, is essential for the high-throughput screening of chiral drugs and the design of chiral molecules. This process necessitates automated tools that are both highly efficient and accurate. However, current computational tools often struggle with the intricacies of complex chirality beyond simple atomic chirality. Therefore, there is an urgent and significant demand for the development of sophisticated tools that can identify, represent, and explain the underlying mechanisms of molecular chirality. In this study, we introduce ChiralFinder, a computational method designed to automatically detect stereogenic elements, which are atoms or groups of atoms that form stereogenic centers, for both central and axial chirality. Additionally, ChiralFinder employs the mixed product concept to ascertain the configurations of stereoisomers. Our experimental findings indicate that ChiralFinder achieves remarkable accuracy in differentiating various conformations and effectively identifying the chiral axes in axially chiral molecules. Moreover, our methodology holds the potential for future expansion to encompass other chirality types, such as planar and helical chirality.