PSFeProjectAims_Description - MMS

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Enjoy your Project Aims!


 
1. Characterize from a chemical point of view, and in particular its chemical properties, the reference ligand;
 
 
2. Browsing a small chemical database (around 50 molecules);
 
 
3. Exploring molecular similarity between our reference compound and all entries of your chemical database;
 
 
4. Selecting 4/5 alternative candidates based on the considerations coming out from steps 3 and 4;
 
 
5. Analysis the crystallographic structure of our drug target in complex with its biological target;
 
 
6. Performing a molecular docking study of the selected drug candidates (step 4) and critically analysis the results.
 
 
7. Use LigBuilder to free your imagination... think, draw and dock!
 
 
8. Merging all information collected, suggest and defend your favourite candidate within a technical report that you have to send as pdf file (lastname_PSF_2016.pdf) at the following address: stefano.moro@unipd.it
 
 
 
Steps 1-7 are described as much clear as possible in the Tutorials section of our MMSeLAB web page. If you need further information or you have any technical problems during your virtual practicum please don't hesitate to contact your tutors or myself.
 
 
 
Enjoy your MMSeLAB!
 


This project was possible thanks to the irreplaceable contributions of Matteo Floris, Davide Sabbadin, Alberto Cuzzolin and Andrea Cristiani.

We warmly thank Chemical Computing Group (CCG) for giving access to
, Thomas E. Exner for provinding us PLANTS docking tool, Matthias Rarey for ging access to PoseView, and Peter Ertl for its editor.

We are very grateful to the large community of Developers who make possible the use of the following free tools: Ubuntu Linux operating system, Apache web server, PHP scripting language, Jmol - the open source molecular viewer, Jquery - Javascript library, CDK - the chemistry development kit, CACTVS toolkit by Xemistry, Indigo command line utilities by GGA Software Services.


 
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