Vernalis

This workflow provides a simple demonstration of the SMARTSViewer node which uses the SMARTSViewer service described at http://smartsview.zbh.uni-hamburg.de/smartsview/view available

This workflow demonstrates using the newer PDBConnector nodes including the query builder and custom reporter, in conjunction with the PDB Downloader nodes to download and save local copies

This is a more complex Matched Molecular Pairs (MMP) example, in which we demonstrate storing fragmentations and transforms in a database, and adding new fragmentations and pairs from new molecules, as might be performed with routine updates to a registration or compound database.
The Vernalis fingerprint nodes are used to regenerate fingerprint columns from the databased representations

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 properties - in this case, CYP3A4 inhibition using ChEMBL data

This workflow demonstrates the use of a variety of the Vernalis Speedy SMILES nodes to preprocess the ChEMBL21 database, and the Vernalis benchmarking nodes to assess timing