Development of a cheminformatics platform for selectivity analyses of carbonic anhydrase inhibitors

Figures & data

Table 1. Bioactivities for the different hCA isoforms relative to the final database ligands.

Target isoform	Bioactivity data (Ki)
hCA I	1958
hCA II	2597
hCA III	32
hCA IV	204
hCA Va	171
hCA Vb	130
hCA VI	106
hCA VII	306
hCA IX	1941
hCA XI	7
hCA XII	1531
hCA XII	42
hCA XIV	348

Figure 1. Graphical correlation between the Ti and SR of the possible dataset ligand pairs, using FP2 fingerprints (A) and MACCS fingerprints (B).

Figure 2. Classification analysis of the different clusters of dataset ligands generated using FP2 (A) and MACCS (B) fingerprints.

Figure 3. Representative clusters of selective hCA IX and unselective hCA IX/II ligands. The common scaffolds identified in these clusters are shown, together with a reference compound.

Figure 4. Representative clusters of selective hCA XII and double-selective hCA IX-XII ligands. The common scaffolds identified in these clusters are shown, together with a reference compound.

Figure 5. KNIME workflow for automatic selectivity profile analyses.