. Author manuscript; available in PMC: 2010 Jan 22.

Published in final edited form as: J Med Chem. 2009 Feb 26;52(4):952–963. doi: 10.1021/jm8008103

Table 1.

Training and test set values for Hypo1A

Training Set Observed and Predicted Values for Hypo1A
compd	observed KASIII IC₅₀ (μM)	predicted KASIII IC₅₀ (μM)	error	observed activity class	predicted activity class
2d	2.2	1.6	−1.4	+++	+++
3a	0.38	0.64	1.7	+++	+++
3b	0.44	0.64	1.5	+++	+++
3d	157.5	160	1	+	+
3e	63.8	86	1.3	++	++
3f	192.6	94	−2.1	+	++
3g	22.5	59	2.6	++	++
3h	114.6	85	−1.3	++	++
3i	27.2	110	3.9	++	++
3l	53.7	57	1.1	++	++
3m	18.3	7.8	−2.4	++	+++
3n	0.52	1.1	2.2	+++	+++
3p	164.6	110	−1.5	+	++
3q	62.9	62	−1	++	++
3s	38.2	6.1	−6.2	++	+++
4a	1.5	1.3	−1.2	+++	+++
Test Set Observed and Predicted Values for Hypo1
1e	1.9	4.2	2.3	+++	+++
1f	0.14	0.46	0.32	+++	+++
1h	0.13	0.12	−0.01	+++	+++
1i	1.4	3.7	2.3	+++	+++
1k	0.53	0.21	−0.32	+++	+++
2a	5.0	27	5.4	+++	++
2b	195.2	58	−3.4	+	++
2f	5.2	0.76	−6.8	+++	+++
3c	0.13	130	1018	+++	+
3k	48.1	10	−4.8	++	+++
3r	0.32	0.44	1.4	+++	+++
4b	3.2	0.1	−3.1	+++	+++

activity class	IC₅₀ range (μM)	symbol

veryactive	0.001–15	+++
modactive	15–150	++
less active	>150	+