COmprehensive DEscriptors for Structural and
Statistical Analysis

CODESSA PRO Classes of Descriptors

Methods

1. calculate a large variety of molecular descriptors on the basis of the 3D geometrical structure and/or quantum-chemical wave function of chemical compounds;
2. develop (multi)linear and non-linear QSPR models on the chemical and physical properties or biological activity of chemical compounds;
3. carry out cluster analysis of the experimental data and molecular descriptors;
4. interpret the developed models;
5. predict property values for any chemical compound with known molecular structure.

CODESSA PRO Visual Interface


Figure 1. The CODESSA PRO Visual Interface

1. Menu Bar: Menus related to different tasks performed by CODESSA PRO
2. Tool Bar: Shortcuts to commonly performed tasks.
3. Workspace: An on-screen presentation of the current cache file.
4. Work Area: The screen space for various view windows.
5. Object Window: The object window depicts information on almost all objects (structures, properties, descriptors, correlations).
6. Log Window: Protocol of all operations on the storage.

• 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