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:

Dialog Options

Mold2 executable: Browse to Mold2.exe file

Chemical File:  Browse to an SDF file

Output Ports

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)