Where Chemoinformatics Meets Astrobiology - A Journey to the Event Horizon of Structure Generation

Abstract

Structure generation algorithms allow us to construct the vast "phase space" of chemical compounds that can result from combining small sets of atoms. This in turn provides a context for important research questions that range from biochemistry and drug discovery to astrochemistry. This talk will give a survey of the most important ideas and methods underlying such algorithms. Starting from a brief historical overview, including typical applications of structure generators, I will conclude with the state of the art of current implementations.