Molecular modeling tools for the BioPrint database

poster · 13 years ago
by Vincent Berenz (Cerep)
JChem Cartridge
A step by step approach of how Inhibox have assembled and implemented ChemAxon API’s and cartridge functionality in Oracle and Java, to build a molecule data warehouse to support virtual screening activity. An emphasis on providing data sets that cover the chemical space succinctly for a given target space, how tangible commercial space is used and transformed into virtual Chemical space using reactor, and how resolved, conformer and 3D data fit into the subsequent screening protocols employed at Inhibox are the main themes. All ChemAxon functionality / implementation details at each stage will be well defined.