New Poster: A novel, automated KNIME workflow using human in vitro data to create Structure-Activity Relationships for Molecular Initiating Events


The molecular initiating event (MIE) is the first key event in the AOP, for example binding to an enzyme or receptor [2]. Chemistry is key to understanding the MIE, and knowing which molecules can undergo a particular MIE. We can predict which chemicals will undergo an MIE by constructing structure-activity relationships (SARs). These MIE-based SARs can be linked to adverse effects through AOPs, and hence used to predict toxicity of chemicals. These methods can be used in risk assessment and drug screening. Here we present a novel Knime workflow for creating such predications.

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