Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME

presentation · 8 years ago
by Tímea Polgár, Attila Tajti, Iván Solt (ChemAxon)
Screen JKlustor KNIME Reactor

Based around ChemAxon's discovery tools we will discuss key aspects of virtual high throughput screening methods including management and characterization of virtual libraries, alternative screening models, and post-screening work-up using fragmentation and clustering. The presentation will highlight practical user considerations, in-house and industrial case studies and how the above approaches can be deployed within industrial discovery processes. Also, the integration of ChemAxon's discovery tools into the KNIME workflow management package will be presented and demonstrated on practical workflow examples.

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