Computer laboratories
Computational Design Laboratory
The Computational Design Laboratory is specialized in a large research domain on potential new drugs and on new molecular processes of industrial interest.
The most important R&D tools (Molecular Modelling and Combinatorial Chemistry/Technology) have been used to accelerate the development of new molecules of potential pharmaceutical interest and the optimization of existing ones by creating molecular populations with desired biological properties.
Various computing facilities gathering a dozen of workstations around a SGI Altix 450 Server hosting Linux and Windows platforms are running free and licensed Molecular Design and Combinatorial Chemistry packages: Molecular Operating Environment (MOE, www.chemcomp.com), Discovery Studio 2.5 (www.accelrys.com), Jaguar, Macromodel, Qickprop (www.schrodinger.com), Amber 10 (http://ambermd.org/), Gaussian + TCP Linda, Gaussview (www.gaussian.com), Haddock (http://www.nmr.chem.uu.nl/haddock/), ArgusLab (www.arguslab.com), AutoDock 4.0 (http://autodock.scripps.edu/)..., are offered. An access to scientific literature (Science Direct) is available.