17allows for intuitive evaluation of passive gastrointestinal absorption (HIA) and brain penetration (BBB) in function of the position of the molecules in the WLOGP-versus-TPSA referential.The white region is for high probability of passive absorption by the gastrointestinal tract, and the yellow r...
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The number of molecules (described by circular fingerprints) of the large class is reduced by defining clusters with the JKlustor program (version 14.9.29, 2014, http://www.chemaxon.com). Only the centre of each cluster (i.e. the molecule that has the smallest sum of dissimilarities to...