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History of development of dbclus
Need for design of representative set for GW (GSK now) for 200,000 molecules in the liquid store
Use of Jarvis-Patrick algorithm have produced clusters of variable quality, in terms of similarity within the clusters, depending on the parameters used
J-P clustering needed lot of human intervention to obtain best results
Medicinal chemists have responded well to ‘relationship’ between given tanimoto level and overall structural similarity in Merlin searching
Notes: