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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