The computer recognizes chemical structures

The Fraunhofer Institute SCAI and InfoChem cooperate in developing a new software tool for the automatic recognition of images representing chemical structures

27-Jul-2007

Scientists at the Fraunhofer Institute for Algorithms and Scientific Computing (SCAI) have developed software that is able to recognize images of chemical structures. The tool also re-builds the structures and converts them into a computer-readable format. In the future, this solution, "chemoCR", will be developed further, and marketed together with InfoChem GmbH.

Computerized indexing of chemical structure images is one of the biggest challenges in chemical and pharmaceutical research. Publications and patents contain structures mainly as pictures. This is no problem for chemical scientists: a quick look usually enables them to classify the chemical structure. However, for a computer, such pictures are nothing else but an accumulation of pixels.

Pictures representing chemical structures can be found in large repositories of scientific publications and in millions of patents. With the chemoCR software it is now possible, for the first time, to transform this graphically encoded chemical information into the formats used for "live" chemical structures. This enables computers to retrieve information contained in chemical-pharmaceutical patents, by performing structure searches.

"With our software, for the first time, millions of patents can be searched using the chemical information contained in the pictures. This opens new possibilities for the investigation of patent claims on compounds and synthesis procedures; chemoCR addresses one of the most common challenges of the chemical and pharmaceutical industry", explains Prof. Dr. Martin Hofmann-Apitius, Director of the Bioinformatics Department at Fraunhofer Institute SCAI.

https://www.analytica-world.com/en/news/66617/the-computer-recognizes-chemical-structures.html