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. Author manuscript; available in PMC: 2014 Nov 25.

Published in final edited form as: J Chem Inf Model. 2013 Oct 30;53(11):3054–3063. doi: 10.1021/ci400480s

Clustering and PCA of TB Mobile data. A. Examination of 745 TB Mobile molecules with interpretable descriptors results in a PCA with 3 PCs, which explain 88% variability. Outlier compounds represent macrocycles (bottom right) and long lipid-like molecules (bottom left). B. 1429 SRI hits from four datasets (active and non-toxic only, from the SRI screens where: IC₉₀ < 10 µg/ml or 10 µM and a selectivity index (SI) greater than ten where the SI is calculated from SI = CC₅₀/IC₉₀) and 745 TB Mobile compounds results in a PCA with 3 PCs explaining 83% variability; SRI compounds are clustered (yellow). C. Examination of 177 GSK leads (yellow) and the TB Mobile compounds results in a PCA with 3 PCs, which explain 88 % of variance.

Clustering and PCA of TB Mobile data. A. Examination of 745 TB Mobile molecules with interpretable descriptors results in a PCA with 3 PCs, which explain 88% variability. Outlier compounds represent macrocycles (bottom right) and long lipid-like molecules (bottom left). B. 1429 SRI hits from four datasets (active and non-toxic only, from the SRI screens where: IC₉₀ < 10 µg/ml or 10 µM and a selectivity index (SI) greater than ten where the SI is calculated from SI = CC₅₀/IC₉₀) and 745 TB Mobile compounds results in a PCA with 3 PCs explaining 83% variability; SRI compounds are clustered (yellow). C. Examination of 177 GSK leads (yellow) and the TB Mobile compounds results in a PCA with 3 PCs, which explain 88 % of variance.