Chemoinformatics for Astrobiology: The Generation of Structural Formulas and Its Applications

Kurzfassung

Chemoinformatics is the interdisciplinary scientific field that develops computational methods for processing chemical data. Structure generation techniques offer unique ways to systematically create molecules ‘in silico’ that are not (yet) present in any database. This talk will give a survey of the most important ideas and methods underlying such structure generation algorithms. Starting from a brief historical overview, including typical applications of structure generators, I will conclude with an outline of current projects and plans that might pave the way towards a better understanding of the biochemical foundations of life's origins.