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The COSMOtherm Suite - A group a programs for scientists and engineers working in research and process development. Please see the COSMOtherm Fact Sheet for information on the estimation of chemical solubility, phase equilibrium data, ADME properties of novel compounds - and more. To evaluate the full version of this breakthrough program, please contact TDS.
- COSMOtherm 2.1.0105, is the centerpiece of the COSMOtherm Suite of programs. This powerful estimation tool predicts thermodynamic properties from first principles. COSMOtherm's breakthrough approach has been applied effectively to compounds with unusual or complex structures that other programs do not handle. Thanks to COSMOtherm's innovative methodology, the resources and time required to develop chemical products and processes in the specialty chemical, pharmaceutical and polymer industries can be reduced substantially.
- COSMObase, is a database of over 3500 chemical structures (sigma-profiles) available for use with COSMOtherm.
- TURBOmole, is a program used to create sigma-profiles for new chemical structures which users can then add to COSMObase. TURBOmole is recommended for its accuracy, speed and stability.
- COSMOfrag, is designed for rapid throughput of novel chemical compounds used in pharmaceutical R&D. This tool by-passes the need to create new sigma-profiles when screening large numbers of compounds for drug discovery. It includes a database of over 40,000 drug-like compounds. With COSMOfrag, the thermodynamic properties of novel compounds can be determined from the structural fragments of the compounds in the database.
- COSMOsim performs searches on large libraries of sigma profiles to identify new drug candidates which have similar surface polarities. This method is based on the observation that sigma-profiles contain information predictive of ADME properties such as solubility, blood-brain partitioning coefficients and many adsorption phenomena.
TDS programs based on the AIChE DIPPR Project 801 pure component database:
DIPPR(R)/EHS Version 21.13 a software handbook of chemical property information which includes:- Physical property and safety data from the American Institute of Chemical Engineers (AIChE) DIPPR Project 801
- Environmental, health and safety data from the US Environmental Protection Agency.
The DIPPR database has become the industry standard for
thermodynamic and transport property data.
The most recent release of DIPPR/EHS contains over 40 constant and
variable properties for 1920 chemicals. Tables and plots of all
variable properties can be displayed and sent to a spreadsheet or to a word processor.
Valuable data from the USEPA including toxicity, air quality effects and
regulatory status are provided to inform users about the hazard potential of each DIPPR chemical.
Please see the DIPPR/EHS Factsheet for more information.
To downloaded the fully interactive DIPPR/EHS DEMO, please contact TDS.
DIPPR Plus - Use this helpful utility program to create a company databank of proprietary information by adding your own physical property and EHS data to DIPPR/EHS.
The DIPPR Datafiles, Version 21.0 - an ASCII file distribution is also available in a variety of other file formats for programmers wishing to incorporate DIPPR data into proprietary software.
DIPPR is a registered trademark of the American Institute of Chemical Engineers
Technical Database Services, Inc.
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