Workshop: Building a Drug Discovery Workflow in 8+1 steps with KNIME

Posted by
Dóra Barna
on 12 09 2020

Workshop: Building a Drug Discovery Workflow in 8+1 steps with KNIME

This workshop focuses on how cheminformatics tools can be used in chemical research and development related use cases. Following a brief introduction of how ChemAxon tools can be used in the KNIME Analytics Platform, we will build a workflow that is typically used in early phase drug discovery projects. In the workshop video below you can learn how clustering, library enumeration, property prediction, fast chemical structure search and model building can be used together in KNIME. Towards the end of the video we generate an extended collection of compounds easily accessible within the desirable chemical property space and that can be used as starting points in a quest for new bioactive compounds.

Download slides in pdf

 

This workshop focuses on how cheminformatics tools can be used in chemical research and development related use cases. Following a brief introduction of how ChemAxon tools can be used in the KNIME Analytics Platform, we will build a workflow that is typically used in early phase drug discovery projects. In the workshop video below you can learn how clustering, library enumeration, property prediction, fast chemical structure search and model building can be used together in KNIME. Towards the end of the video we generate an extended collection of compounds easily accessible within the desirable chemical property space and that can be used as starting points in a quest for new bioactive compounds.

Download slides in pdf