Screening the known chemical space in two projects

In order to avoid any bias in the selection of candidates, Husch and Korth decided to screen the "known chemical space" and used all of the 70 Mio. chemical compounds stored in the PubChem database. By using a combination of COSMOfrag/COSMOquick and COSMOtherm they were able to identify promising solvent candidates for Li-Air batteries (http://arxiv.org/abs/1507.00305).

A second screening of the known chemical space has been performed in parallel in a joint project of COSMOlogic and University of Bayreuth on behalf of the FVV. As an association of companies from the automotive industry, the FVV was interested in a complete chemical space screening for an optimal working fluid to recover energy from motor exhaust gas.

Both projects confirm that efficient screening procedures can be set up for searching novel or alternative compounds with certain thermodynamic properties without being biased towards compound classes that other people have been using in this context before.

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