ChemAxon toolkits: Invisible contribution but visible success

poster · 8 years ago
by Michael P. Mazanetz, Inaki Morao (Evotec)

In Evotec we have built dozens of Computational Chemistry tools to make Medicinal Chemistry an easier occupation. These tools are accessible to any chemist through intranet via the KNIME Webportal. Regardless of the nature of these tools (LigPrep, Covalent docking, Reaction Similarity, MedChem transformations, QED, Clustering, post-HTS...) there are always several steps that are performed by ChemAxon tools. A big part of the ChemAxon capabilities are now available by means of KNIME nodes (Infocom) which make coding easier by concatenating these individual tasks. In this poster we then present several MedChem approaches where at least one key operation is performed by a ChemAxon/Infocom node

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