A node for the KNIME workflow systems that allows you to compare different binding sites in proteins with each other.
* For cheminformaticans who want to do structure-based protein binding site comparison and bioisosteric replacement for ligand design * It makes the Kripo Python library available in the KNIME workflow platform as workflow nodes. * Kripo encodes the interactions of protein and bound ligand also known as a pharmacophore into a fingerprint, the fingerprints can be compared to each other to find similar pharmacophores * The Kripo software is open source while most other similar software is commercial or requires registration
3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery
3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine