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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

Table 1.

Bayesian models predicting the ARRA dose response and cytotoxicity data. Where: IC90 < 10 µg/ml (TAACF-CB2) or 10 µM and a selectivity index (SI) greater than ten were the SI is calculated from SI = CC50/IC90. Receiver Operator Curve Statistics were calculated for previously published data 22, 23.

Mtb Models (training
set N)		 Bayesian
(Leave out 50% ×
100 ROC)		 Predicting ‘ARRA
dose response and
cytotoxicity’ dataset
(N = 1924) ROC		 Enrichment observed in top 20
ranked ‘ARRA dose response
and cytotoxicity’ dataset
molecules (Vero, THP-1 and
HepG2 cell data) 24
MLSMR dose response and cytotoxicity (2273) 0.82 22 0.82 10.7 – 11.8 fold
TAACF-CB2 dose response and cytotoxicity (1783) 0.64 23 0.54 Poor – random
TAACF Kinase dose response and cytotoxicity (1248) 0.74 22 0.74 6.7–11.1 fold