A desktop application to visualize, mine and organize chemical data. The program automatically identifies chemotypes in a chemical library and organizes data in a tree structure. The user has great flexibility in the definition of chemotypes. SARvision filters data by scaffold type or any associated data, such as HTS results, physicochemical data. It is a quickway to identify chemotypes responsible for a given activity.
- » Identify Chemotypes automatically
- » Organize Scaffolds in a hierarchical tree
- » Create easily R group tables
- » Compare chemical libraries by chemotype content
- » Integrate with piping and other desktop applications
- » Highlight active compounds by heatmaps
- » Create hyperlinks to documents and applications
- » Create Powerful graphics
- » Filter tables by selected property ranges
- » Search libraries with multiple queries at once
A desktop application to help in the analysis of substitution patterns in SAR work. The program creates two way data tables for substituents. The cells can be colored by a property of interest (heatmaps) or selected data can be graphed. From the table the progran can enumerate all possible combinations of pendent groups that are mising (hole enumeration). ChemSABRE comes with a database of fragment pais that have been reported in the literature to be bioisosteric replacements. In addition computed bioisosteric pairs can be selected weiging the contribution of steric, entropic and electronic properties.
- » Build R group vs R-group tables
- » Plot R-group vs R-group properties
- » Enumerate missing combinations of substitutents
- » Visualize bioisosteric pairs
ChemASP is a proprietary Scaffold and chemotype identification algorithm that identifies common substructures present in a chemical datasets and presents them into a hierarchical tree of increasing complexity. From atom by atom scaffold expansion, to the use of chemical intelligence to identify common substructures, the user has great flexibility to mine their datasets with this tool to their particular ends. Implemented in 32 or 64 bit versions for Linux (Suze or Redhat) or windows servers, this is a solution for large datasets fully compatible with SARvision
- » Command line driven
- » Facile integration with third party piping programs
- » Flexible scaffold identification
- » User controlled specifications
- » Hierarchical organization of chemotypes for easy navigation
- » Easy to embed in internal applications