04_Vernalis
This directory contains 5 workflows.
01_PDB_Query_Download_and_Save_Locally
This workflow demonstrates how to connect to the Protein Data Bank (PDB) using KNIME nodes. In the first section, the new PDB Connector nodes are used to […]
02_SMARTSViewer
This workflow demonstrates a simple use case of rendering SMARTs strings sketched by a user in the MarvinSketch node using the SMARTSViewer node
03_Simple_MMP_Example
This workflow provides a simple example of generating matched molecular pairs (MMPs) from a set of compounds and using them to predict models with improved […]
04_Databased_MMP_Example
This is a more complex Matched Molecular Pairs (MMP) example, in which we demonstrate storing fragmentations and transforms in a database, and adding new […]
05_Speedy_SMILES_ChEMBL_Preprocessing_Benchmarking
This workflow demonstrates the use of the Vernalis Speedy SMILES nodes to pre-process and filter a table of molecules from ChEMBL prior to subsequent […]