NovaMechanicsChemoinformatics & Bioinformatics Solutions
Enalos KNIME Nodes

Enalos KNIME Nodes are now available by NovaMechanics Ltd

We are pleased to announce the release of the free Enalos KNIME Nodes.

The Enalos family nodes contain:

1. Applicability Domain (APD) based on the Euclidean distances (more info)
2. Applicability Domain  based on the Leverages (more info)
3. Molecular Descriptors Calculation by Enalos Mold2 node (more info)
4. Quality of Fit and Predictive Ability of a continuous QSAR Model (more info)
5. EnalosDeNovo: generates automatically all possible given substitutions of a lead compound

For inquires or feedback about the Enalos Nodes please contact us: knime [at] novamechanics [dot] com

Relevant Publications:

Melagraki*, G., Afantitis*, A. “Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium” (2013) Chemometrics and Intelligent Laboratory Systems, 123, pp. 9-14. (link)

Georgia Melagraki*, Antreas Afantitis*, Enalos InSilicoNano Platform: An online decision support tool for the design and virtual screening of nanoparticles  RSC Advances 2014, 4, 50713-50725 2014 (link)

Melagraki Georgia*; Afantitis Antreas* A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform Current Topics in Medicinal Chemistry, Volume 15, Number 18, September 2015, pp. 1827-1836(10) 2015

E. Vrontaki, G. Melagraki*, T. Mavromoustakos, A. Afantitis*. Searching for Anthranilic Αcid-Βased Thumb Pocket 2 HCV NS5B Polymerase Inhibitors through a Combination of Molecular Docking, 3D-QSAR and Virtual Screening Journal of Enzyme Inhibition and Medicinal Chemistry DOI:10.3109/14756366.2014.1003925 (link)

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Quality of Fit and Predictive Ability of a continuous QSAR Model
Molecular Descriptors by Enalos Mold2
Applicability Domain (APD) based on the extent of extrapolation
Applicability Domain (APD) based on the Euclidean distances
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