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Property and Activity Prediction

Commercial Software

  • Alchemy 2000: modeling and QSAR
  • ANACONDA: surface properties, QSAR
  • ASP: conformational analysis, surface properties, QSAR
  • ACD/Boiling Point: predicts boiling point and vapor pressure
  • Personal CaChe: modeling and property predicition
  • Quantum CaChe: modeling and property predicition
  • Cerius2: suite with many modules: QSPR, QSAR, visualization, structure refinement, MOPAC, LigandFit, IR/Raman prediction, ...
  • Chempak:Sophisticated estimation techniques yield accurate profiles for vapor pressure, specific volume, specific heats, enthalpy, entropy, latent heat, viscosity, conductivity, surface tension versus temperature and pressure
  • CODESSA: QSAR, computes over 500 descriptors
  • Energy Conversion 1.1: calculates thermodynamic and transport properties of gaseous, liquid and solid species
  • Gas Dynamics 1.1: calculates thermodynamic and transport properties of gaseous, liquid and solid species
  • HASL: 3D QSAR program
  • Hyperchem Suite 5.1: modeling and QSAR
  • ACD/LogD: predicts logP for any organic molecule
  • ACD/LogP: predicts partition coefficient
  • MSBDE: Molecular Structure & Bond Dissociation Energies predicts bond dissociation energies
  • PhysicalProperties!Pro: predict physical properties
  • Physical Properties and Steam Approximations 1.1: predict physical properties
  • QTRFIT: QSAR, conformational analysis
  • SciLogP 3.0: predict LogP
  • SciPolymer 3.0: predicts polymer properties
  • SciQSAR 3.0: powerful QSAR/QSPR program, 2D and 3D models
  • SciQSAR 2D: 2D molecular descriptors for QSAR/QSPR analysis
  • SciLogP 3.0: predict LogP
  • TOPKAT: QSAR, toxicology (QSTR)
  • Tsar: QSAR spreadsheet
  • Shareware/Freeware

    I am not aware of any freeware/shareware in this area. Please submit software you know!

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