The INT-3D platform has been created at the beginning of 2008 by Dr. Xavier Morelli and Dr. Philippe Roche to answer an increasing demand of the academic laboratories regarding molecular modeling (virtual mutagenesis mainly) and virtual screening (hit finding and hit to lead optimization). Our platform is lodged by the laboratory CRCM in the Institut Paoli-Calmette research campus.
Cancer Research Center of Marseille (CRCM)
INSERM U 1068 / CNRS UMR 7258
Université Aix-Marseille / Institut Paoli Calmettes
27 Boulevard Leï Roure-BP30059
13273 Marseille Cedex 09
The INT-3D platform is dedicated to the "Acceleration of the discovery of new bioactive molecules". The know-how of this platform concerns mainly:
• Molecular Modeling (3D model, structural alignment, virtual mutagenesis…).
• Molecular Dynamics Simulations (free, targeted, steered) and normal mode analyses.
• Management of virtual 2D/3D chemical databases for pharmacological screening.
• Protein-Protein and Protein-Ligand Docking.
• In silico screening (docking, 2D/3D pharmacophore filtering, similarity search)
• Quantitative Structural Analysis Relationship for small molecules (QSAR, CoMFA)
• Hit to Lead Optimization, scaffold hopping.
The antiviral projects represent the main part of the platform activities. We strongly collaborate with many academic research groups in Marseille and in France. We also share several research projects in collaboration with industrial partners.
Xavier Morelli is "Chargé de Recherche, CR1" CNRS and group leader of the group iSCB group in the CRCM laboratory. He has created the INT-3D platform at the beginning of 2008 and his main interest concerns protein-protein interaction, their specificity and inhibition.
In addition to the administration of the platform, Xavier Morelli is also in charge of the:
• In silico screening protocols
• Docking tools development
• Hit to Lead optimization
+33 (0)22.214.171.124.31 xavier.morellime.com
Philippe Roche (Scientific Director)
Philippe Roche is "Chargé de Recherche, CR1" CNRS. He is in charge of the molecular modeling and dynamics simulations projects in the group ID3 and his main interest concern protein-protein and protein-sugar interactions.
In addition to the general scientific direction of the platform, Philippe Roche is specifically in charge of the:
• Molecular modeling protocols
• Molecular Dynamics Simulations (MD)
• Database management
• Scaffold hopping
+33 (0)126.96.36.199.06 philippe.rocheinserm.fr
1 Integrated Tour dedicated to in silico screening and molecular modeling:
Linux Centos Cluster:
• 32 CPU Intel Xeon running @3,00 Ghz
• 64Go Memory
• 4To-Raid 5-Fiber Chanel-SAS Storage (hard drive)
• 10 Gbytes internal ethernet network
State of the art molecular modeling software:
• Chemo-Informatic: Tripos package (Sybyl, molcad, biopolymer, UNITY, UNITY3D, QSAR, HQSAR, CoMFA, Topomer search, Topomer CoMFA, Volsurf plus, Selector…)
• Docking Protein-Ligand: FlexX (BiosolveIT), OpenEye, Autodock
• Docking Protein-Protein: Haddock, Chemera
• Molecular Dynamics Simulation: CHARMM, NAMD, VMD
• Molecular Visualization & Structure Calculations: pymol, modeller, CNS, ARIA
The 'antiviral activity & projects' of the INT-3D platform has now joined the PCML platform and the Virology Platform of Marseille-La Timone (Dir: X. De Lamballerie) at the beginning of 2009 to create the AD2P platform (Antiviral Drug Discovery Platform, Director: Pr. Jean-Claude Guillemot).
Xavier Morelli (Administrative Director)
Philippe Roche (Scientific Director)
Véronique Hamon (Postdoc)
Marie-jeanne Basse (Technical support)
Bernard Chetrit (IT support)
Betzi S, Restouin A, Opi S, Arold ST, Parrot I, Guerlesquin F, Morelli X, Collette Y. Protein protein interaction inhibition (2P2I) combining high throughput and virtual screening: Application to the HIV-1 Nef protein. Proc Natl Acad Sci USA. 2007 Dec 4;104(49):19256-61. Pubmed ID: 18042718
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. Pubmed ID: 16859302
Morelli, X., Rigby, A.C. Acceleration of the Drug Discovery Process: A Combinatorial Approach Using NMR Spectroscopy and Virtual Screening. Current Computer-Aided Drug Discovery. 2007 March;3(1):33-49.
Betzi, S., Guerlesquin, F. and Morelli, X. Protein Protein Interaction Inhibition (2P2I):Less and Less Undruggable Targets. Comb Chem High Throughput Screen 2009 Dec;12(10):968-83. Pubmed ID: 20025563