Models in chemical informatics

Lüneburg research assist chemical companies with computer-based substance evaluation and product development

Whether for purposes of providing information to customers or for the admission of new substances – chemical companies need appropriate methods to inform themselves and others about the properties of the substances they use. In this effort, they have the assistance of chemists at the Chair for Sustainable Chemistry and Material Resources at Leuphana University of Lüneburg. In the research project "Models in Chemical Informatics," Prof. Klaus Kümmerer, Dr. Waleed Ahmed and PD Dr. Christoph Rücker are developing an approach to improve evaluation of chemical substances and product development with the aid of computer programs for companies that do not have this expertise. The research effort also aims to achieve greater environmental compatibility of chemicals and chemical products while maintaining at least the same level of functionality.

Possible outcomes: Lower costs, greater environmental compatibility

The most important legal basis for businesses' dealings with chemicals is the REACH Regulation adopted by the European Union. The acronym "REACH" stands for "Registration, Evaluation and Authorization of Chemicals." The regulation applies to all businesses that produce, process or sell chemicals. They must provide data before their substances and products can be registered. Yet companies often do not have all the substance data they need under REACH in order to obtain the approvals for their substances and products that they require to have permission to market them in the EU. Experimental collection of these data is costly and time-consuming. At the same time, many companies are not yet taking full advantage of the benefits that REACH has to offer, such as access to data generated using computer models. Useful methods exist, such as QSAR models that describe the relationships between the structure of a molecule and its properties, but small and medium-sized companies in particular often lack the expertise they need to apply these models.An optimized, computer-based method for the assessment and development of chemical products provides these companies with major opportunities to cut costs, save time, conserve resources and design more environmentally-friendly substances and products. This is what the researchers in Lüneburg hope to facilitate. The chemists are conducting research jointly with Bruno Bock GmbH, of Marschacht, and with A.F.P. Antiseptica Forschungs- und Produktionsgesellschaft mbH, of Lüneburg. After the project is completed in June 2015, the optimized process will be published in a guide for all interested companies.

 

Molecular docking: The binding mode of two biomolecules can be predicted by means of the chemical informatics process.