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 between two dataset.
We have Selected two sets of compounds resolved on two different chiral columns, calculated the similarity indices between all possible molecule pairs of these two sets and then use these indices to build a similarity matrix containing relevant information about the structural affinities of these two selectors.