These databases are individually managed by cheminformatic platfoms not directly by ChemBioFrance. Some of them can be downloaded and some are to be requested from the author. Please find hereafter the information:
|
Database |
URL |
Description |
|
e-Drug3D |
Download at: |
Structure, bioactive metabolites and PK/PD data on FDA-approved drugs |
|
PKIDB |
Download at: |
Kinase inhibitors in clinical development |
|
Bioinfo DB |
Please contact Didier Rognan. More information at: |
Commercially-available drug-like compounds |
|
sc-PDB |
Please contact Didier Rognan. More information at: |
PDB protein 'drug binding' sites |
|
2P2I |
Please contact Philippe Roche. More information at: |
Structure of protein-protein interfaces and their inhibitors |
|
iPPI-DB |
Please contact Olivier Sperandio. More information at: |
Structure and activity of protein-protein interface modulators |
|
BactPepDB |
Please contact Pierre Tufféry. More information at: |
Peptides from procaryotic genomes |
To visualize a sample of compounds structures (Chimiothèque Nationale Essentielle), please click on the following link : CN.pdf. To download all structures from CN, please go the page "Access to the database for registered users only).
Cytotoxicity of CNE (1.040 compounds) has been measured on three different human, normal and cancerous cell lines at CMBA (CEA Grenoble).
Barette C.* and Fauvarque M.O., unpublished results
Criblage pour des Molécules BioActives (CMBA)
Univ. Grenoble Alpes, INSERM, CEA, F-38000 Grenoble, France.
*correspondance: caroline.barette@cea.fr
Hit-to-Lead Optimization:
In drug discovery, the successful optimization of an initial hit compound into a lead molecule requires multiple cycles of chemical modification. Consequently, there is a need to efficiently generate synthesizable chemical libraries to navigate the chemical space surrounding the primary hit. ChemoDOTS is a web server for the design of chemistry-driven focused libraries in Hit-to-Lead drug discovery. It facilitates the enumeration of all the synthetically accessible compounds starting from an activated hit molecule.
With this tool, users enter an activated form of the initial hit molecule then choose from automatically detected reactive functions. The server proposes compatible chemical transformations via an ensemble of encoded chemical reactions widely used in the pharmaceutical industry during hit-to-lead optimization. After selection of the desired reactions, all compatible chemical building blocks are automatically coupled to the initial hit to generate a raw chemical library. Post-processing filters can be applied to extract a subset of compounds with specific physicochemical properties. Finally, explicit stereoisomers and tautomers are computed, and a 3D conformer is generated for each molecule. The resulting virtual library is compatible with most docking software for virtual screening campaigns. ChemoDOTS rapidly generates synthetically feasible, hit-focused, large, diverse chemical libraires with finely-tuned physicochemical properties via a user-friendly interface providing a powerful resource for researchers engaged in hit-to-lead optimization.
ChemoDOTS is freely available at https://chemodots.marseille.inserm.fr/.
Reference:
- Hoffer, L., Charifi-Hoareau, G., Barelier, S., Betzi, S., Miller, T.W., Morelli, X., and Roche, P. (2024) ChemoDOTS: A Web Server to Design Chemistry-Driven Focused Libraries. Nucleic Acids Research, 52, Wxxx-Wxxx.