CIT - short for ChemoInfoTool - is is a set of tools for chemo-informatics in order to manipulate oranalyse chemo-informatics data. CIT offers a web-app-based graphical user interface to run workflows in CIT. CIT CIT includes the ConformationTool class which processes the results of docking simulations of a molecule, or a set of molecules sharing a common substructure, in order to quantify the poses consistency and, consequently, to identify one, or several, predominant spatial binding mode corresponding to the representation of an energetically stable consensus pose for which the docking simulations, during the search for poses for a ligand in a binding pocket, has repeatedly landed.
Requirements, installation and usage are thoroughly documented in the PIA Wiki.
For general help, questions, suggestions or any other feedback please refer to the PIA repository.
- Mail: arthur.carre@icloud.com