Codessa Pro

Distributed by CompuDrug


Brief Description


CODESSA PROTM (Comprehensive Descriptors for Structural and Statistical Analysis) is a comprehensive program for developing quantitative structure-activity/property relationships (QSAR/QSPR) that integrates all necessary mathematical and computational tools to:

  • calculate a large variety of molecular descriptors on the basis of the 2D/3D geometrical structure and/or quantum-chemical wave function of chemical compounds;

  • develop (multi)linear and non-linear QSPR models on the chemical and physical properties or biological activity of chemical compounds;

  • carry out cluster analysis of the experimental data and molecular descriptors;

  • interpret the developed models;

  • predict property values for any chemical compound with known molecular structure


Features at a Glance

  • Comprehensive Graphical User Interface
  • 2d > 3d Conversion Of The Molecular Structure
  • Optimization Of Molecular Geometry (Am1, Pm3, Etc)
  • Calculation Of Scf Mo Molecular Wavefunction
  • Calculation Of Molecular Wavefunctions In Dielectric Media
  • Calculation Of Various Types Of Molecular Descriptors In Different Media
  • Development Of The Best Qsar/Qspr Models On Large Descriptor Spaces
  • Validation Of Qsar/Qspr Models


Codessa Pro Applications I

  • Physico-Chemical Properties

    • Boiling Points
    • Melting Points
    • Critical Temperatures
    • Refractive Indices
    • Liquid Viscosity
    • Partition Coefficients
    • Solvation Parameters
  • Analytical Properties

    • Gc Retention Times
    • Gc Response Factors
    • Uv Spectral Absorbance
    • Ce Ion Mobilities
  • Technological Properties

    • Glass Transition Temperatures Of Polymers
    • Critical Micelle Concentrations Of Surfactants
    • Efficiency Of Rubber Vulcanization Accelerators


Codessa Pro Applications II

  • Biomedical Properties

    • Activity Of Antibacterials
    • Activity Of A-Adrenergic Antagonists
    • Activity Of Hiv-1 Protease Inhibitors
    • Drug Transfer Into Human Breast Milk
    • Genotoxicity Of Non-Congeneric Sets Of Compounds
    • Toxicity Of Nitrobenzenes
    • Toxicity Of Halogenated Hydrocarbons
    • Aquatic Toxicity Of Pollutants
    • Mutagenicity Of Aminoazo Dyes
    • Sweetness Of Compounds
  • Ecological Properties

    • Solubility In Different Media
    • Soil Sorption Coefficients
    • Fish Antibiotics


CODESSA PRO is operating under the following software platforms:

  • Windows
  • AIX
  • Solaris


If you need more information about our product, please e-mail CompuDrug International at