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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 5.

The number of molecules predicted as active out of 177 GSK 35 lead compounds (%). Mean-closest distance = smaller is more similar to training set. Out of the 177 GSK compounds only a small number were in the models corresponding to MLSMR (N = 5), TAACF=CB2 (N = 2), SRI-Kinase (N = 3), ARRA (N = 4) and combined (N = 10). These were included in the table above for ease of comparison.

Mtb Models (training set N) Random
Forest		 SVM Bayesian Mean–closest
distance of
training set to
test set
MLSMR dose response and cytotoxicity (2273) 17 (9.6) 12 (6.8) 66 (37.3) 0.50
TAACF-CB2 dose response and cytotoxicity (1783) 97 (54.8) 120 (67.8) 85 (48.0) 0.58
TAACF Kinase dose response and cytotoxicity (1248) 36 (20.3) 1 (0.5) 33 (18.6) 0.62
ARRA dose response and cytotoxicity (1924) 7 (3.9) 0 (0) 17 (9.6) 0.59
Combined MLSMR, TAACF-CB2 and TAACF Kinase dose response and cytotoxicity 34 (19.2) 23 (13) 65 (36.7) 0.46