Development of a KNIME Workflow using JChem Nodes

poster · 11 years ago
by Michael P. Mazanetz (Evotec)

The Library Enhancement Program aims to constantly enhance Evotec's screening library. The library consists of over 250,000 small molecules designed and managed to provide high quality hits that will reduce downstream costs. Evotec's screening library is differentiated from other screening libraries through quality, diversity and novelty, both in terms of IP and of the biological target being screened. Evotec also provides access to a library of 30,000 fragments for screening using its fragment based drug discovery platform, EVOlutionTM. New chemotypes are constantly added to the library to ensure that it is diverse and novel with respect to screening – this is the ongoing Library Enhancement Program. In addition we have developed methods to yield a focused library targeting Protein-Protein Interactions. This poster demonstrates how we are proposing to integrate a KNIME [1] workflow into the Library Enhancement Program at Evotec.