Computational Facilities / Drug Design s/w

• Linux cluster with 11 PCs (quad-processors,2GB RAM)
• A linux cluster with 8 dual-processor PCs; Memory:768 MB RAM X 8; Disc:40GBX7 and 50GBX1
• A linux cluster with 8 single-processor PCs
• Memory: 1GB RAM X 8; Disc:40GBX6, 120GBX1 and 80GBX1
• Free access to an SMP Hewlett-Packard computer with 48 processors
• Memory:36GB RAM; Disc: There are 86 discs, the capacity of each one of them is 36 GB.
• System of 16 nodes Fujitsu, each node involves 2 CPUs and each CPU 6 cores.

 

 

Drug design S/W

SCHRODINGER Suite 2010

Maestro environment equipped with modules for: • Molecular Modelling (MacroModel) • Ligand receptor docking  (Glide) • Protein structure prediction (Prime) • Binding site identification (SiteMap) • QM in active site (QSite) • 3D model generation (LigPrep) • Ligand based pharmacophore modeling (Phase) • Core hopping for lead discovery and optimization (CombiGlide) • Cheminformatics (Canvas) • Computation of binding affinities (Liaison) • pKa Prediction • ab-initio electronic structure simulations (Jaguar) • ADME predictions  (QikProp) • statistical modeling and QSAR (Strike) • Conformer generation for CADD (ConfGen)

 

GAUSSIAN98