SoftwareApplication
identifier: 10.5281/zenodo.597262
name: KNIME node for Kripo
description: A node for the KNIME workflow systems that allows you to compare different binding sites in proteins with each other.
description: * 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
code repository: https://github.com/3D-e-Chem/knime-kripodb
author: https://orcid.org/0000-0002-5821-2060
keywords: Workflow technologies
programming language: Java
license:
  creative work: creativeWork
    name: GPL-3.0
reference publication: cmdc.201700754
reference publication: acs.jcim.6b00686

https://orcid.org/0000-0002-5821-2060
type: Person
given name: Stefan
family name: Verhoeven
name: Stefan Verhoeven
affiliation: Organization
  name: Netherlands eScience Center

cmdc.201700754
type: ScholarlyArticle
name: 3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery
pagination: 614-626
url: https://doi.org/10.1002%2Fcmdc.201700754

acs.jcim.6b00686
type: ScholarlyArticle
name: 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine
pagination: 115-121
url: https://doi.org/10.1021%2Facs.jcim.6b00686