More Knime Workflows

Abhik Discusses about three different workflows on Similarity search, Activity Cliffs and Scaffold Enrichment .

Molecular scaffolds or frameworks are generated by removing all the substituents from the rings and from the linkers between the rings , forming molecular frameworks called the Bemis-Murcko scaffolds. Pharmacist's are interested on scaffold distributions, the degree of scaffold diversity, and the occurrence of overlap between scaffolds contained in compounds at different pharmaceutical development stages. Then after selecting scaffolds the next step is to identify relationship between molecular selectivity and target families or individual targets at scaffold level. Here is the Phd thesis of Yu hu who has done extensive work on scaffolds.

Video below shows how Knime can be used for Predictive Modeling Purposes. The Videos describes about the Random Forest Model and SVM with Cross validation and viewing the results.

Integrating Knime and R for Modeling purposes

Video below Abhik discusses how you can integrate R within Knime for modeling purposes. It also describes workflow QSAR workflow in Knime using R.