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GFscore (v1.0 test)
GFscore: A General Non-Linear Consensus Scoring Function for High-Throughput Docking*
Stéphane Betzi**, Karsten Suhre***, Bernard Chétrit**, Françoise Guerlesquin** and Xavier Morelli**
Most of the recent work published in the field of Docking and Scoring Protein/Ligand complexes have focused in ranking true positives resulting from a Virtual Library Screening (VLS) through the use of a specified or consensus linear scoring function.

GFscore is a methodology to accelerate the process of High Throughput Screening (HTS). We have extended the principle of consensus scoring in a Non-Linear Neural Network manner. This original global scoring function is a combination of the five scoring functions found in the Cscore package from Tripos Inc.

GFscore learned to discriminate true negatives from false negatives in a dataset of diverse chemical compounds and eliminates up to 75% of molecules with a confidence rate of 90%. The final result is a Hit Enrichment in the list of molecules to investigate during a research campaign for biological active compounds. The resulting 25% of molecules to be tested by in vitro screening make of GFscore a powerful tool for the biologist, saving his time and money.
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* References :

Betzi, S.**, Suhre, K.***, Chetrit, B.**, Guerlesquin, F.**, Morelli, X**.
GFscore: A General Non-Linear Consensus Scoring Function for High-Throughput Docking

Journal of Chemical Information and Modeling. 2006 Jul-Aug;46(4):1704-12

Acknowledgements :
This work was partially supported by :
  • The French National AIDS Research Agency (ANRS) AC14.3
  • Marseille-Nice Génopole and the French National Genomic Network (RNG). KS thanks Prof. J-M Claverie (head of the IGS) for laboratory space and support.
** Bioénergétique et Ingénierie des Protéines (BIP), CNRS UPR9036
Institute for Structural Biology and Microbiology (IBSM), 31 Chemin Joseph Aiguier 13402 Marseille Cedex 20, France
*** Information Génomique et Structurale, CNRS UPR2589 (Structural and Genomic Information Laboratory)
Institute for Structural Biology and Microbiology (IBSM), Marseille France, Parc Scientifique de Luminy 163 Avenue de Luminy FR-13288, Marseille Cedex 09
Contact | 2006 |

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