The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving t...
Christian Borgelt, Michael R. Berthold, David E. P...
We present an algorithm to find fragments in a set of molecules that help to discriminate between different classes of, for instance, activity in a drug discovery context. Instea...
The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving t...
Heiko Hofer, Christian Borgelt, Michael R. Berthol...
Active responses from experts play an essential role in the knowledge discovery of SAR (structure activity relationships) from drug data. Experts often think of hypotheses, and the...
Increased availability of large repositories of chemical compounds has created new challenges and opportunities for the application of data-mining and indexing techniques to probl...