Virtual Computational Chemistry Laboratory

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E-DRAGON can analyse max 149 molecules and max 150 atoms per molecule using Dragon 5.4 version.

E-DRAGON is the electronic remote version of the well known software DRAGON, which is an application for the calculation of molecular descriptors developed by the Milano Chemometrics and QSAR Research Group of Prof. R. Todeschini. These descriptors can be used to evaluate molecular structure-activity or structure-property relationships, as well as for similarity analysis and highthroughput screening of molecule databases.

DRAGON provides more than 1,600 molecular descriptors that are divided into 20 logical blocks. The user can calculate not only the simplest atom type, functional group and fragment counts, but also several topological and geometrical descriptors. The first release of DRAGON dates back to 1997. Updates and inclusions of new molecular descriptors are regularly made in order to advance research in QSAR.

To run DRAGON the user needs molecular structure files previously obtained by other specific molecular modelling software. The most common molecular file formats are accepted. In E-DRAGON the accepted molecular structure files SMILES, SDF (MDL) or MOL2 (Sybyl) files. DRAGON requires 3D optimised structures with HYDROGENS. In E-DRAGON, if the 3D atom coordinates are not available for molecules, the user can calculate them on-line using CORINA, provided by Molecular Networks GMBH.

E-Dragon was developed as a result of collaboration between Dr. Tetko, Prof. Todeschini's and Prof. Gasteiger's teams.

  1. R. Todeschini and V. Consonni: "Molecular Descriptors for Chemoinformatics", (2 volumes), WILEY-VCH,Weinheim (Germany) 2009, 1257 pp.
  2. Tetko, I. V.; Gasteiger, J.; Todeschini, R.; Mauri, A.; Livingstone, D.; Ertl, P.; Palyulin, V. A.; Radchenko, E. V.; Zefirov, N. S.; Makarenko, A. S.; Tanchuk, V. Y.; Prokopenko, V. V. Virtual computational chemistry laboratory - design and description, J. Comput. Aid. Mol. Des., 2005, 19, 453-63, article -- It is a reference work for this site and applet. Please, cite it if you are using the E-DRAGON. Thank you!
  3. Tetko, I. V. Computing chemistry on the web, Drug Discov. Today, 2005, 10, 1497-500, article.

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