Development and maintenance of a state of the art cheminformatic toolkit. Written in C++, accessible via a python api, command line tools and many more, the toolkit offers a variety of functionalities to support any drug discovery pipeline and can be seen as a competitor to RDKit and other cheminformatic toolkits.

Christian Doppler Labor “Molecular-Informatic in the Biosciences” is trying to push the boundaries of cheminformatics, machine learning and molecular simulation for predicting the biological and chemical properties of drug molecules. 

One direction within our group is to utilize deep-learning algorithms to solve different problems within the drug-discover area.

Neuro DeRisk