Molecular Modeling Capabilities
- Draw in 3-D structures Optimize structures with MM2, MOLY, or MOPAC Find global minima with Conformational analysis or Quick MM2 Display as wire frame, dot surface or shaded spheres Rotate in real time Calculate over 100 chemical properties from structures Semi-empirical quantum chemistry with MOPAC (v. 6) or CNDO Create chemical databases with structures and calculated properties Create QSAR databases automatically by adding substituents to substructures with substituent values from the literature Create web pages automatically including rotating molecules. Substructure searching of directories of molecules. Reaction editor
- Built-in connections to ChemSite's Amber minimizer and molecular display formats.
Database capabilities
- Database viewing with editing capability. Substructure, value and text searching of molecules in the database Spreadsheet or single molecule views. Similarity searching using substructure keys, molecular properties, or 3-D volume and charge distributions. Connection to ChemSite allows viewing of molecules in MMP+ databases in ChemSite on the fly. Reaction database capability. Reads Microsoft ACCESS, Molecular Analysis Pro csv, tab-delimited text, MDL SD File, and XML formats. Writes to Microsoft ACCESS, MAP csv, tab-delimited text, MDL SD File, XML, html web page, and Microsoft Excel formats. Database size limited by available memory.
- Sort and subset by value.
Data Analysis
- Multiple regression including brute force and stepwise methods, PRESS analysis, plots of residuals etc. Partial least squares regression (PLS) with cross-validation. Principle Components Analysis 2-D x-y plots with many options 3-D plots, contour plots, 4-D rotating graphs
- Includes extensive tutorial on use of the program for data analysis in the on-line Help.
Client-Server Version (optional, extra cost)
- Supports SQL Server and Oracle databases Enhanced security model
- Annual support and upgrade contracts available
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