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:

• Database creation and editing capabilities
• Number of records and fields limited only by memory
• Add and edit new records and fields
• Sort/subset data by values or substructure
• Input/output data as ASCII comma separated value files, tab delimited text, (can be read by Microsoft EXCEL, ACCESS and most statistical packages), ACCESS mdb, EXCEL, XML, or as MDL SD Files.
• 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 over 100 molecular properties from structure, plus over 40 3-D geometry descriptors for similarity searching, plus over 140 substructural features
• 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