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Description
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Desktop data management and decision support
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Features
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- Different ways of grouping sets of chemical structures including:
- A classification based on over 27,000 medicinal chemistry building blocks
- Recursive partitioning with simulated annealing (a technique for identifying active classes)
- Structure-based clustering
- Scaffolding
- Subsetting Methods
- User-defined alerts
- R-Group analysis
- Structure-based searching (such as substructure or similarity)
- Colored graphical views of correlations
- Calculates properties (for example aLogP, polar surface area and Lipinski scores)
- 100,000 compound capability
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Requirements |
- Windows 2000 or XP
- minimum Pentium III 700MHz processor
- 512 MB RAM
- 1 GB disk space
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