Jarvis-Patrick clustering

Figure 3. Algorithm for the Jarvis-Patrick clustering method...

Jarvis-Patrick clustering has also been used to support QSAR analysis in a system developed at the European Communities Joint Research Center. " ° The EINECS (European Inventory of Existing Chemical Substances) database contains more than 100,000 compounds and has been clustered using 2D structural descriptors. That database also has associated physicochemical properties and activities, but the data is very sparse. Jarvis-Patrick clustering was used to extract clusters containing sufficient compounds with measured data for an attempt to be made to estimate the properties of members of the cluster lacking the data. For a few clusters, it was used to develop reasonable QSAR models. 

Jarvis-Patrick clustering requires a nearest-neighbor list. The rms matrix is treated as an N-dimensional Cartesian coordinate matrix for N conformers... 

The other cluster relationship technique is called the cluster the clusters technique and it uses the versatile composite screens discussed above. The strategy involves first executing a fine Jarvis-Patrick clustering of the target substance set, generating composite screens for the resultant clusters, and then... 

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