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Molecular Modeling Pro Plus includes all of the features of the molecular
modeling pro and adds the ability to study QSAR and QSPR relationships.
QSAR (quantitative structure activity relationships) and QSPR (quantitative
structure property relationships) study relationships between useful molecular
properties (like ability to control a human disease or lubricate a piston)
and the underlying chemical and physical properties which may enhance
or limit the desired property. Molecular Modeling Pro Plus (MMP+) has
three main features that aid in the discovery of these relationships:
- calculates molecular properties from structure
- contains statistical and graphing tools for analyzing data
- data base storage, retrieval and manipulation capacity
Unlike general statistical packages, MMP+ is specialized to deal with
QSAR/QSPR problems, and accomplishes these tasks easily and efficiently,
with tools not found elsewhere.
Program Overview This program is designed as an analysis tool for chemists
doing practical research in the relationship between properties of molecules
(QSAR, QSPR etc.). The strength of the program is the combination of ease
of use with high functionality. The capabilities of the program are:
- Limited database capabilities
- Save/retrieve data bases of structures and
properties of up to 3000 molecules, including 7 string fields and
72 floating point numeric fields.
- Sort/subset data by values.
- Input/output data as ASCII comma separated
value files (can be read by Microsoft EXCEL, ACCESS and most statistical
packages) or as MDL SD Files.
- Cut and paste records or fields via the clipboard
- Statistical analysis: Multiple linear regression, Partial least squares
regression, Principle components analysis. MLR and PCA limited to 30
variables, PLS limited by memory and capable of handling multiple x
and y. Additional statistics: simple correlation, analysis of components
of variance (complete block design only), simple statistics (mean, range
etc.)
- Charting and graphing: x-y plots (many options), 3-D surface plots,
contour maps, rotatable 3-D dot plots, bar charts
- Calculates about 50 molecular properties from structure
- Add substituent parameters (pi, MR, sterimol, sigma) to the data base
from a file of literature values
- Will determine best replacements for a component of a mixture, based
on similarity of physical properties
- Has a unique algorithm for creating models of physical properties
from the atomic properties of molecules
- Displays structures (wire frame, ball and stick, spheres, plus connectivity
to ChemSite Pro's rendering capabilities)
- Comes with a data base of over 300 solvents, including many values
from the literature as well as calculated fields
- Cut and paste MDL Molfiles with the clipboard Automated data base
creation by importing MDL Molfiles, MACROMODEL files or Brookhaven protein
data base files. Whole directories of MDL Molfiles may be imported and
physical properties calculated for them on the fly.
- "Quick" MM2 minimization of structures
| 13071 | Molecular Modeling Pro Plus | 699 USD |  | | 13071 | Molecular Modeling Pro Plus, Educational | 375 USD | |
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