Chemical Information in 3D Space

Abstract

Progress in recent decades in the representation of chemical structures is briefly outlined. A reasonable model of the three-dimensional structure of any organic compound can nowadays be generated. This opens the door to the study of the relationships between the 3D structure of organic molecules and physical, chemical, or biological properties. A code has been developed that allows the representation of the 3D structure of molecules by a fixed (constant) number of variables and thus is amenable to an analysis by statistical and pattern recognition methods or neural networks. Examples for the investigation of biological data and the simulation of infrared spectra are given. Further work on the relationships between structure and infrared spectra has shown that the 3D structure of an organic molecule can be derived from its infrared spectrum.