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. 2010 Apr;8(2):152–174. doi: 10.1089/adt.2009.0247

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© Mary Ann Liebert, Inc.

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Fig. 6. — A comparison of the results of cross-target queries of PubChem with the PubChem Substance Identity Numbers (SIDs) from 37 redox cycling compounds (RCCs) and 37 randomly selected non-RCCs. The PubChem database was queried with the SIDs of each of the 37 confirmed RCCs and for comparison, 37 SIDs randomly selected from the compounds that were designated inactive (non-RCCs) in the primary screen. The bioassay activity information is captured in 2 PubChem data fields, the activity outcome and the activity score. A substance may be flagged active in bioassay data uploaded to PubChem if it meets the active criterion for the assay that has been designated appropriate by the depositor. A substance may be flagged a “confirmed” active in bioassay data uploaded to PubChem if it exhibits a concentration response that has been designated appropriate by the depositor. (A) Number of bioassay data entries in PubChem for RCCs and non-RCCs. The total number of bioassay data entries in PubChem for the 37 individual RCC and non-RCC SIDs are presented in 2 groups, together with the average number of entries for each group and the 95% confidence intervals. On average, the RCCs and non-RCCs had been screened in 129 and 148 bioassays, respectively, and a 2 sample t-test comparison produced a P value of 0.055 indicating that the compounds in both groups had been screened in a comparable number of bioassays. (B) Number of active flags in PubChem for RCCs and non-RCCs. The total number of active flag entries in PubChem for the 37 individual RCC and non-RCC SIDs are presented in 2 groups, together with the average number of entries for each group and the 95% confidence intervals. On average, the corresponding number of active flags per substance in the PubChem database for the RCCs and non-RCCs were 18 and 3, respectively, and the RCC compound group exhibited a significantly (P value < 0.01) higher number of active flags in PubChem. (C) Number of confirmed active flags in PubChem for RCCs and non-RCCs. The total number of confirmed active flag entries in PubChem for the 37 individual RCC and non-RCC SIDs are presented in 2 groups, together with the average number of entries for each group and the 95% confidence intervals. On average, the corresponding number of confirmed active flags per substance for the RCCs and non-RCCs were 4.75 and 0.5, respectively. The RCC compound group exhibited a significantly (P value < 0.01) higher number of “confirmed” active flags in PubChem.