Molecular Descriptors by Enalos Mold2
Mold2 calculates a large and diverse set of molecular descriptors (777) encoding two-dimensional chemical structure information. The software is developed by the Center for Bioinformatics at the National Center for Toxicological Research (NCTR).
Citation for Mold2 software:
Hong, H., Xie, Q., Ge, W., Qian, F., Fang, F., Shi, L., Su, Z., Perkins, R., and Tong, W. 2008. Mold2, molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics. Journal of Chemical Information and Modeling. 48(7):1337–1344
NovaMechanics Ltd through Enalos KNIME nodes made Mold2 available as an extension for KNIME platform.
If this node is useful to you, please cite the following papers:
G. Melagraki, Α. Afantitis, H. Sarimveis, P.A. Koutentis, O. Igglessi – Markopoulou and G. Kollias "Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors" Molecular Diversity 2009 13 (3), pp. 301-311. (link)
Αntreas Afantitis, Georgia Melagraki, H. Sarimveis, P.A. Koutentis, O. Igglessi – Markopoulou and G. Kollias "A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogues" Molecular Diversity (2010) 14:225–235 (link)
KNIME Node Options:
Mold2 executable: Browse to Mold2.exe file
Chemical File: Browse to an SDF file
0 777 Molecular Descriptors calculated with Mold2
Enalos Mold2 Molecular Descriptor node provides citation information and a message that the calculation has been finished.
Instructions: Download and paste the node into your KNIME’s plugins directory. In the case you have any previous version of the current node delete it first , close and restart KNIME and then paste the new node. The user should point to a licensed installation of Mold2 file (exe file) and an sdf file. Please download Mold2 exetutable from the official website.
Download Enalos Mold2 Node: (link)