Chemical Informatics Virtual Lab

Designed by Freepik

Welcome to ChemIViL

digital solutions for chemistry

The group focuses on computer-based investigations for various parts of the chemical industry, including the transformation of experimental data to computer usable parameters, synthesis automation and the exploration of the chemical space available for researchers. For further information on the current topics, please see the projects page.

Contact: chemivil[at]gmail.com

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Since their emergence, digital technologies have significantly changed both the R&D sector and industrial production. The chemical and chemistry sector is no different, with computer modelling prior to laboratory experiments and databases built from experimental data playing an increasingly important role in development processes. Digital and automated systems also allow for the standardisation of processes, the development of systems with higher throughput, and the use of human labour in higher added value processes. Virtual chemical spaces make billions of new compounds available through 1-2 chemical synthesis, and can thus continuously provide new molecules to researchers in the fields of pharmaceuticals, semiconductors or even pesticides. In developing such molecules, chemical reactions are converted into a computer-readable form, and the resulting code sequence contains the reactivity information. Although only a few mg of such compounds are needed, the large number of pieces may require the synthesis of thousands of substances. To ensure adequate speed and quality, automated steps need to be developed. The main focus of the research group is on these steps, i.e. the development of reactions and representations for the construction of virtual spaces, and the development of automation processes to carry out such reactions.