Click on items for more information
Grid calculations and PLS analysis
ChirBase 3D Database
Cluster Analysis / Decision tree
Dealing with Molecular Similarity
Molecular similarity calculations applied to CHIRBASE provides a way of comparing the samples within a dataset.
We have Selected a set of compounds resolved on a given chiral column, calculate the similarity indices between all possible molecule pairs and then use these indices to build a similarity matrix containing relevant information about the structural diversity within the set of samples separated on this CSP.
The pixels in the map are color-coded by similarity coefficients providing a visual representation of similitudes among one or two sets of molecules.
Similarity values are ranging between 0 and 100. A similarity value of 0 means that the two molecules are totally dissimilar whereas a value of 100 will be obtained when the two molecules are 100% identical