ChemT

ChemT is an open-source software for building chemical compound libraries, based on a specific chemical template. The compound libraries generated can then be evaluated, using several Virtual Screening tools like molecular docking or QSAR modelling tools. Be sure to check the tutorial on the "Help>Tutorial" menu.

To test ChemT follow these steps:

    1. Check if you have OpenBabelGUI (windows version of OpenBabel) installed. To download OpenBabelGUI go to this link: OpenBabel.

    2. Download and Install ChemT for Windows (XP, Vista or 7):
                32-bit version (works on all computers)
                64-bit version

You will be automaticaly asked to install Microsoft .NET Framework 4.0 while installing ChemT (if not already installed). You can also let it here: .NET Framework 4.

    3. Input the example files by clicking "File>Example" menu. Alternatively you can download and use the example files for testing ChemT: template example file (MOL format) and functional groups text file (TXT format). Or use any template of functional group of your choice.

A list with the most common functional groups is also available here in PDF or XLS format. This list will continue to be updated.

For more information consult the paper:

• Rui M.V. Abreu, Hugo J.C. Froufe, Pedro O.M. Daniel, Maria-João R.P. Queiroz, Isabel C.F.R. Ferreira. ChemT, an open-source software for building template-based chemical libraries. SAR and QSAR Environmental Research, 2011, 22, 603-610. IF 1,56.

Or contact:

• Rui Abreu       This email address is being protected from spambots. You need JavaScript enabled to view it.
• Hugo Froufe  This email address is being protected from spambots. You need JavaScript enabled to view it.