Software ChemDiverse

A similar approach based on pharmacophore keys is used in the ChemDiverse software [54]. Here, the key is based on three-point pharmacophores generated for seven features over 32 distances. This gives over 2 million theoretical combinations however, this number can be reduced by geometric and symmetry considerations. The key marks the presence or absence of the pharmacophores within the collection and because of its size it is normally used to represent a whole library of compounds, although in principle it can also be used to represent a single compound. 

ChemDiverse software (which refers to them as centres ), and this seventh feature can be used to define a special point for relative similarity/diversity studies. By default, in ChemDiverse this extra feature is... 

ChemDiverse was implemented within the Chem-X software package from Chemical Design Ltd., since 1998 part of the Oxford Molecular Group, since 2000 part of Accelrys Inc, 9685 Scranton Road, San Diego, CA 92121-3752, USA. 

---