Create Quantitative Structure-Activity
or Property Relationships (QSAR/QSPR) to explain the observed activities
or properties of compounds, then predict them for new compounds. SciQSAR
makes this job easy with its use of 2D and 3D molecular descriptors and
fast statistical routines. It's a timesaving software tool for researchers
working in the life or materials sciences.
SciQSAR Features
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2D and 3D
Molecular Descriptors. Widely used connectivity and shape
descriptors: 1X, 0XV, 1XV, 3Xp; charge related descriptors: dipole moment,
absolute sum of charges, absolute sum of charges on O and N, Q+ max, Q-
max, polarizability, and specific polarizability; and structure dependent
descriptors: molecular weight, volume, and LogP.
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Regression
Analyzer. Build a multivariate regression model (the
"QSAR") using of a correlation matrix to construct the best orthogonal
set of descriptors.
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Interactive
Graphics Window. Sort, zoom, select displayed descriptors,
select axes, and display up to eight descriptors.
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Automated
Processing. Construct a file database and process hundreds
of compounds automatically.
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File Database.
Create a compound database using common, mixed 2D and 3D file formats,
e.g., MOL, Hin, Al2, SKC, Smiles, or SLN.
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Output to
Microsoft® Excel. Export in column ready format calculated
& experimental data and descriptors.
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Desktop Partners.
Alchemy® 2000 or Chem3D
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Application
Notes.
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