@TOME2 : Inverse Screening :
Method :
This tool tries to dock your ligand into models of receptors taking into consideration the orientation of the crystallographic ligands (anchors) in the templates and their profile of contacts.
Screening is made on many models (complexes support) of each target in order to simulate the variability of the binding pockets.
Exploration of different docking positions is made by the software Plants that calculates multiple conformations by rotation of dihedral angles or ligand translation.
A weight is added if the orientation of the candidate ligand is close to a position of a cristallographic anchor (shape constraint).
Many descriptors are calculated for each docking :
- A theoretical affinity (pKd) is calculated using several scoring functions.
- Similarity to profile of contacts between ligand and receptor in homologous cristallographic complexes.
- Quality of complex including many descriptors (protein/ligand complementarity, energy, Hbonds, violation...) .
- Theoretical ligand position error (LPE) calculated with a machine learning (SVM) including many descriptors.
All these descriptors will permit to select the best results.
How to run your screening ?
-> You have to enter a Title, Email and a ligand mol2 file. Select targets in the table below and run screening.
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Enter ligand (candidate for inverse screening) :
| | | Select targets: Error : /serv/HTTP/pages/ABCIS/AT2B///DBINFO/study_stat_base.txt DataBase not found ! | Screening parameters:
(Parameters selected here are recommended for a classical study.)
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