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. Author manuscript; available in PMC: 2014 Mar 27.
Published in final edited form as: J Chem Inf Model. 2013 Jan 15;53(1):11–26. doi: 10.1021/ci3003914

Table 4. Important features for the classification of CB2 selectivity.

Feature Index Average Weight in 20 models Number of CB2 selective ligands having this feature Number of Non-CB2 selective ligands having this feature Representative compound
Structure CB1/CB2 activity and reference
2;0-2-2;1-3-2;2-1-1;2-4-2;2-1-7; 2089 3.11 4 0 graphic file with name nihms433009t14.jpg 2358nM/138nM PMID:15582455
2;0-1-0;0-2-2;1-1-1;1-2-2;1-2-10;2-5-2;2-1-8;2-2-10;2-1-27; 1365 2.42 9 4 graphic file with name nihms433009t15.jpg 900nM/7.6nM PMID:17149879
2;0-2-2;1-1-1;1-2-2;2-2-2;2-1-8;2-1-10;2-1-27; 94 2.35 31 9 graphic file with name nihms433009t16.jpg >5000nM/84nM PMID:2006:665189
2;0-1-1;0-2-2;1-4-2;1-1-7;1-1-8;2-1-0;2-6-2; 1337 2.08 3 0 graphic file with name nihms433009t17.jpg 3788nM/80nM PMID:15582455
0;0-1-0;1-2-0;1-1-2;2-1-0;2-2-2; 849 1.99 43 88 graphic file with name nihms433009t18.jpg 1043nM/6.4nM PMID:10188977
8;0-1-1;1-1-2;1-1-27;2-1-0;2-2-2; 309 1.79 20 7 graphic file with name nihms433009t19.jpg >5600nm/94nM PMID:17942307
2;0-2-2;1-1-0;1-2-2;2-2-0;2-2-2; 1622 1.68 9 3 graphic file with name nihms433009t20.jpg 144nM/9nM PMID:11961073
2;0-2-2;1-2-2;1-1-15;2-1-0;2-2-2; 2002 -1.14 3 8 graphic file with name nihms433009t21.jpg 39nM/76nM PMID:16005223
0;0-2-1;1-2-1;2-2-0; 98 -1.15 1 61 graphic file with name nihms433009t22.jpg 8.55nM/21.48nM PMID:17827022
2;0-3-2;1-4-2;1-2-7;2-2-0;2-4-2; 28 -1.20 0 7 graphic file with name nihms433009t23.jpg 2.6nM/4.8nM PMID:18038967
2;0-2-2;1-2-2;1-1-14;2-2-2;2-1-10; 2403 -1.22 9 107 graphic file with name nihms433009t24.jpg 2.46nM/228nM PMID:12061874
2;0-2-2;0-1-7;1-2-0;1-2-2;2-6-0;2-2-2;2-1-7; 1148 -1.26 14 57 graphic file with name nihms433009t25.jpg 0.73nM/0.52nM PMID:8831752
2;0-2-2;1-1-0;1-2-2;2-3-0;2-3-2; 1840 -1.29 6 33 graphic file with name nihms433009t26.jpg 2.7nM/2.3nM PMID:17507224