Some solved and unsolved problems of chemoinformatics

Abstract

The field of chemoinformatics has developed from different roots, starting in the 1960s. These branches have now merged into a scientific discipline of its own, exchanging ideas and methods across different areas of chemistry. In the last 40 years chemoinformatics has achieved a lot. Without access to the databases in chemistry developed with chemoinformatics methods, modern chemical research would not be able to work at its present high level of competence. However, there are quite a few challenges, such as drug design and understanding the effect of chemicals on human health and on the environment, as well as furthering our knowledge of chemistry and of biological systems, that can benefit from a more intensive use of chemoinformatics methods. Approaches to meet these challenges will be briefly outlined. All this emphasizes that chemoinformatics has matured into a scientific discipline of its own that reaches out to many other chemical fields and will increase in attractiveness to students and researchers.

Keywords:

• chemical structure descriptors
• prediction of properties
• drug design
• organic synthesis design
• toxicity and metabolism prediction
• risk assessment of chemicals

Acknowledgements

This paper was presented at the 7th CMTPI conference in Seoul, 8–12 October 2013. I gratefully acknowledge the contributions of my co-workers, both from my research groups at the Technical University Munich and the University Erlangen-Nuremberg as well as the co-workers in the company Molecular Networks GmbH, who have accompanied me on my journey into chemoinformatics in the last 40 years and have helped me shaping this field. I am also grateful to the many projects funded by public institutions, most recently the eTOX project funded by the European Union and the Innovative Medicine Initiative and the COSMOS project funded by the European Union and Cosmetics Europe. Our recent work in Molecular Networks has greatly benefitted from our collaboration with Dr. Chihae Yang and Altamira LLC.