Algorithmic Cheminformatics

Summary

Dagstuhl Seminar 14452 "Algorithmic Cheminformatics" was organized to intensify the interactions between chemistry and computer science. While the thriving field of bioinformatics/computational biology is a success story of a lively and extensive inter- and trans-disciplinary collaboration between life sciences and computer science, this is much less so in cheminformatics. After a quick raise of a plethora of computational approaches for chemical problems in the 1960--1970s, the field mainly settled down on machine learning approaches in the late 1990s. Over last two decades, computer science plays a comparably marginal role in chemistry research and education.

This is a puzzling state of affairs as chemistry, and in particular the emerging field of systems chemistry, has to offer a wide range of non-trivial computational problems that are very different from those in the well-established areas of quantum chemistry, molecular dynamics, or physical chemistry, for which physics-style models and numeric mathematics have been established as the methods of choice. In particular, complex chemical networks capable of algorithmic self-assembly under far-from-equilibrium conditions, seem to possess a deep connection to the theory of computation, information recoding and compiler theory. Dagstuhl Seminar 14452 therefore specifically aimed to establish the connection between theoretical computer science, graph theory and related fields of discrete mathematics, and complexity theory on the one hand and chemistry on the other hand. Several key areas where covered by one or more presentation and extensive discussions among the participants. Topic ranged from formalizing chemical transformations, autocatalytic molecular systems, and the design of chemical experiments, via model checking and key graph algorithm, to chemical information technology and models for the origin of life. Dagstuhl Seminar 14452 successfully brought together wet-lab chemists with theoretical computer scientists and researchers with a focus on bioinformatics and initiated an, as we feel, very fruitful frist step towards cross-boundary research.