Chemical Spreadsheet - quattro/DS
quattro/DS is the perfect tool for the analysis and visualization of HTS and vHTS Data. quattro/DS is a must for any medical chemist for lead-finding and -optimization due to its handy spreadsheet-like user interface and the advanced chemical structure support. Highly optimized numerical algorithms allow the processing of large molecule sets in nearly real-time. Hidden correlations between datasets can be detected with multi-dimensional statistics and cluster-algorithms.
Key features
- Chemical spreadsheet
- Optimized for large datasets (> 30.000 molecules)
- Sorting, filtering and grouping of data
- Chemical structure search within the spreadsheets, e.g. substructur search, Tanimoto search
- Calculation of molecular properties , e.g. Stereo-configuration, SMILES, molecular weight etc.
- Multidimensional clustering of data
- Export filters supporting MS Excel, HTML, SDF
- Integration of external applications for molecular property calculation
Visualization
Scientists need powerful tools for the analysis and visualization of HTS and vHTS data due to their multidimensional character. quattro/DS utilizes methods of the multivariate statistic to provide users an insight into the inner structures of compound data sets. These structures can be visualized by means of interactive 2- and 3-D charts.
The user can select compound groups within these charts. The selected compounds are colour-highlighted in the spreadsheet and can be further processed or exported for additional analysis.
Clustering
In projects with lead-optimization steps, project managers have to decide which compounds are capable for the following drug discovery process. quattro/DS supports the project manager with its integrated cluster algorithms. All compounds of the data set are classified into cluster groups, and representative compounds are determined automatically.
Chemical Structure Support
Like any other quattro software module, quattro/DS can handle and visualize chemical structures. The user can search the data by substructure search or Tanimoto similarity.
Additional Features
quattro/DS has many more features for advanced data analysis:
- Histogram calculation for numeric and textual data
- Calculation of data by means of mathematical expressions
- Integration of standard applications for chemical structure editing like MDL Isis/Draw ® or CambridgeSoft Chemdraw ®
- Colour-highlighting as a result of numerical values (e.g. vHTS scores)