Molecular similarity, CHIRBASE

CHIRBASE Database Current Status and Derived Research Applications using Molecular Similarity, Decision Tree and 3D Enantiophore Search... 

Fig. 4-3. Molecular similarity searching of AZT in CHIRBASE. (Compounds reported in Refs. [7-12].)...

Roussel C, Pierrot-Sanders J, Heitmann I, Piras P. CHIRBASE database current stams and derived research applications using molecular similarity, decision tree and 3D enantiophore search. In Subramanian G, editor. Chiral Separation Techniques. A practical Approach. 2nd edition. Weinheim Wiley-VCH 2001. p 95-125. 

The similarity matrices are constructed by one in-house program developed inside CHIRBASE using the application development kit of ISIS. They contain the similarity coefficients as expressed by the Tanimoto method. In ISIS, the Tanimoto coefficients are calculated from a set of binary descriptors or molecular keys coding the structural fragments of the molecules. 

---