On-line resources
E-Dragon at VCCLAB
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.
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.

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MOLE db - Molecular Descriptors Data Base
The MOLE db - Molecular Descriptors Data Base is a free on-line database constituted of 1124 molecular descriptors calculated on 234773 molecules. This data base is intended as a research and teaching tool and basically allows the researcher to: a) search for a specific group of molecules and analyse the corresponding values of molecular descriptors b) save in an output file the values of a block of molecular descriptors calculated on a group of molecules.

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The EPI (Estimation Programs Interface) SuiteTM is a Windows® based suite of physical/chemical property and environmental fate estimation models developed by the EPA's Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).
EPI Suite uses a single input to run the following estimation models: KOWWIN, AOPWIN, HENRYWIN, MPBPWIN, BIOWIN, PCKOCWIN, WSKOWWIN, BCFWIN, HYDROWIN, and STPWIN, WVOLWIN, and LEV3EPI. EPI Suite was previously called EPIWIN.

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Molecular Descriptor Correlations
The Molecular Descriptor Correlations is a free tool for the analysis of molecular descriptor correlations calculated on 221,860 molecules from the NCI database.
735 molecular descriptors (0D,1D,2D) have been calculated on these datasets by means of DRAGON software and the corresponding matrices with average, minimum and maximum correlation values have been carried out. Then, for each entry of the three correlation matrices (i.e. each correlation between the 735 descriptors), the correlation values have been calculated together with the standardized entropy of each descriptor.

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Online Chemical Modeling Environment (OCHEM)
The Online Chemical Modeling Environment (OCHEM) is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling. The platform consists of two major subsystems: the database of experimental measurements and the modeling framework. The OCHEM database focuses primarily on the quality and verifiability of the data. The database is tightly integrated with the modeling framework, which supports all the steps required to create a predictive model: data search, calculation and selection of a variety of molecular descriptors, application of machine learning methods, validation, analysis of the model and assessment of the applicability domain.

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JME Molecular Editor at Molinspiration Cheminformatics
Molecule editor Java applet designed by Peter Ertl, Novartis.
After designing a molecule, some molecular descriptors are provided.
You have to enable Java in your browser.

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CORINA - 2D-3D converter
Converter form 2D (Smiles) structures to 3D structures

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Enhanced NCI Database browser
The National Cancer Institute (NCI) database of more than 250,000 molecules.
Some molecular descriptors are provided.

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The Chemistry Development Kit (CDK)
The Chemistry Development Kit (CDK) is a Java library for structural chemo- and bioinformatics. It is now developed by more than 40 developers all over the world and used in more than 10 different academic as well as industrial projects world wide.

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