Protein crystallization screening tools

The advent of more accurate and rapid tools in chemoin-formatics and virtual screening makes it possible to design and synthesize a small subset of representative compounds (focused library) of a larger library. Out of various improved methods these two diversity- or structure-based approaches are frequently exercised in the design of a focused library. Once the 3D coordinates of a protein target are determined by either X-ray crystal structures or NMR, a structure-based library design is a more productive and viable approach. 

CAChe WorkSystem Pro, and BioMedCAChe provide the necessary tools to execute tasks involved in in silico compound screening such as docking, ligand tune-up, etc. MOPAC 2002 s MOZYME now allows the execution of semi-empir-ical calculations of large molecules (proteins, polymers, semiconductors, and crystals) in a quick yet accurate fashion. For the scientists that need to work on molecules whose parameters are either not included in MOPAC 2002 or that need to tune-up particular parameters based on ab initio or experimental data, Fujitsu offers its services to customize parameters on contractual basis. 

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