The Advanced Datasets Graph Analysis (ADDAGRA) program provides convenient 3D visualization of large chemical datasets, permitting the analysis of relationships between chemical compounds and libraries. Chemical compounds are represented by chemical descriptors for comparison and graphing to rapidly visualize and compare large datasets.
• Analysis and comparison of large molecular databases
• Convenient 3D graphic visualization Can be coupled with many variable selection techniques and clustering approaches
- Using Graph Indices for the Analysis and Comparison of Chemical Datasets Molecular Informatics 2013, Volume 32, Issue 9-10 Pages 827?842