Table 1.

NSC (AMID) counts for the NCI-60 tumor classes, raw counts

Tanimoto score
1.00.90.80.70.60.5
Leukemia15 (13)45 (16)63 (17)119 (20)338 (22)1,096 (27)
Lung10 (9)106 (15)211 (20)266 (21)397 (24)1,011 (27)
Colon4 (4)28 (5)80 (7)122 (9)281 (10)831 (13)
Brain7 (6)22 (6)67 (6)80 (8)151 (12)435 (12)
Melanoma6 (6)34 (7)81 (8)150 (9)285 (10)824 (10)
Ovarian8 (6)22 (6)79 (8)118 (9)272 (10)734 (10)
Kidney3 (3)19 (4)30 (4)39 (4)63 (8)171 (9)
Prostate9 (7)26 (9)40 (11)74 (14)202 (16)803 (20)
Breast6 (5)60 (9)102 (12)155 (14)320 (18)922 (23)
Totals68 (59)362 (77)753 (93)1,123 (99)2,309 (130)6,827 (151)
Hit rate0.01 (0.39)0.05 (0.51)0.11 (0.62)0.16 (0.66)0.34 (0.86)1.0 (1.0)
  • NOTE: Counts for NSCs (AMIDs) at different Tanimoto cutoffs across the nine cancer classifications. For each AMID clinical trial type, the two-dimensional structural analogues in the NCI-60 screening set are accumulated at each of the six Tanimoto cutoffs. For example, 27 AMIDs are currently in clinical trials for leukemia. A total of 1,096 NSCs are found with two-dimensional structural greater than 0.5, whereas only 13 of these AMIDs and 15 NSC remain in the set for a Tanimoto score of 1.0. The excess of NSC over AMID counts at a Tanimoto score of 1.0 reflects instances of stereo isomers in the analogue set. The data appearing in the “Totals” row reflect a cumulative count of compounds (AMIDs and NSCs, respectively) across each cancer classification. Thus, compounds tested in more than one clinical trial are treated as separate occurrences in the totals of the last row. Note that 8 of the 159 parent AMIDs (Tanimoto >0.5) do not have clinical trials that appropriately match the NCI-60 tumor panels. The last row represents the hit rate obtained as the ratio of cumulative counts for each Tanimoto category divided by the counts for the Tanimoto greater than 0.5 category.