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Flavor, Fragrance and Odor Simulator

Program capabilities

  • Calculates flavor and odor thresholds from structure. Here is a description of the new model developed by Richard Turk for doing this.
  • Draw in 3-D chemical structures with a mouse with an easy-to-use interface.
  • Optimize the geometry with MM2; interacts with the AMBER force field in ChemSite too.
  • Conformational analysis of 1-2 rotating bonds.
  • Calculates over 100 chemical properties from structure ( see list). The property routines were created by persons working in the formulation chemistry, pesticide chemistry and polymer applications fields, with many borrowings from the pharmaceutical literature. This program does not come with MOPAC or the polymer calculation properties listed.
  • Automated creation of databases with chemical structures and calculated chemical properties; Includes automated substituent addition to substructures with substituent values from the literature to create QSPR databases in minutes. Databases created include odor and flavor thresholds.
  • Database viewing and editing. Includes automated fill-in of calculated fields. Supports these file formats: Microsoft ACCESS, tab delimited text, Molecular Analysis Pro csv, MDL SD files, and XML (extended mark-up language). Exports EXCEL and HTML tables. Includes new reaction viewing features and viewing of structures in databases with ChemSite. Supports substructure searching of databases. Want even more details - click here to see the help file for the database window in MMP.
  • Automated HTML page creation of databases created with this program ( see example).
  • Interacts cooperatively with ChemSite.
Free database packaged with Flavor, Fragrance and Odor Simulator
  • Industrial chemicals database: Solvents, surfactants and gasses. Over 800 molecules with 100 properties in ACCESS mdb format with structures.
  • Flavor, Fragrance and Odor Simulator $999

With the 15 user license, free on-site training is available within a 100 mile radius of Philadelphia and San Francisco. Outside of this radius pay only the travel costs (the instructor is free). Site wide unlimited licenses are also available: call 215-378-6274 for pricing and details.

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