We are able to screen
databases of small chemical compounds
potential hits that could block the active site or exosite of a target
protein. At present, we perform this so-called virtual screening
only for protein targets and in 3D (i.e, the small molecules and the
protein target are in 3D while screening when the structure of the
protein target is not known is also possible).
The process is as follows:
- We have generated large banks of chemicals, commercially
available. These small molecules were initially filtered such as to
remove as much as possible compounds with undesirable elements,
- The compounds, in 1D were transformed in 3D and up to 50
conformers were generated for each compound in order to allow rigid body
docking… Some banks of these 3D conformations can be freely downloaded. Warning: some of these banks are over 500 Mo
- The 3D structure of the protein target is analyzed and drugable
pockets are screened.
- About 1 million compounds are screened per day, re-docked (the
ligand is then flexible), ranked and re-ranked with different scoring
functions. Such a process takes about 1-2 months or more.
- We propose a list of 100 to 2000 compounds, resulting from our in
silico analysis, for further experimental testing.
This kind of project can be performed in collaboration.
For further information, please contact: bruno.villoutreix_at_univ-paris5.fr
ADME/Tox filtering and 2D to 3D conversions were performed with Filter and