Cheminformatics is a computational microscopy with which we study chemical properties. My research develops new microscopes based on cheminformatics, using semantic web and chemometrics technologies. This resulted in and contributed to many computational methods to handle chemical structures and predict their chemical, physical, and biological properties. These methods include computational software like the Chemistry Development Kit, visualization tools like Jmol, JChemPaint, and Bioclipse, and information retrieval technologies like OSCAR4, as well as data exchange standards like the Chemical Markup Language, the CHEMINF ontology, and other semantic solution aimed at reducing information loss, and new public chemical knowledge based, such as the Blue Obelisk Data Repository and the NanoWiki with toxicological properties of nanomaterials. These and other tools have used in the combination with statistical and machine learning methods to predict properties of various chemical properties, showing the importance of statistical and visual validation of found patterns.

New cheminformatics microscopes: Combining semantic web technologies, cheminformatical representations, and chemometrics for understanding and predicting chemical and biological properties

245th National Meeting (2013)

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