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Table 6 Common lower-bound assay μ(ComboT NN- N I ) outliers.

From: PubChem3D: Biologically relevant 3-D similarity

   μ(ComboTNN-NI) Description
  ST-opt CT-opt Ave.b
1349 (P) -0.27 -0.22 -0.24 Test of compound activity against tunicamycin-induced cell death using Flow cytometry in CSM14.1 undifferentiated cells.
1343 (P) -0.18 -0.20 -0.19 Test of compound activity against tunicamycin-induced cell death using an ATP content assay in CSM14.1 undifferentiated cells.
1218 (P) -0.11 -0.16 -0.13 Functional assay for estrogen-mediated translocation of PIP3: Secondary Assay for Estrogen receptor beta.
1219 (P) -0.11 -0.16 -0.13 Functional assay to assess estrogen-mediated translocation of PIP3: Secondary Assay for GPR30 estrogen receptor.
1711 (C) -0.12 -0.13 -0.13 Concentration-Response Counterscreen for Tau: Redox Active Inhibitors of Caspase-1
1247 (C) -0.14 -0.10 -0.12 Dose Response Assay for SAR studies of Inhibitors of ER stress-Induced Cell Death: A Benzodiazepine Series
839 (C) -0.09 -0.12 -0.10 Screening for Modulators of Post-Golgi Transport - Secondary Growth Assay.
495 (O) -0.07 -0.14 -0.10 Literature data for small-molecule inhibitors of Influenza A Subtype N2.
931 (C) -0.10 -0.11 -0.10 Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus: Cytotoxicity
791 (C) -0.10 -0.08 -0.09 Dose-response biochemical assay of Rho kinase 2 (Rock2) inhibitors
769 (C) -0.09 -0.07 -0.08 Dose response biochemical assay for autofluorescent inhibitors of Matrix Metalloproteinase 13 (MMP13) activity
302 (?) -0.06 -0.08 -0.07 NCI In Vivo Anticancer Drug Screen. Data for tumor model Madison 109 Lung Carcinoma (intramuscular) in BALB/CM mice
1225 (C) -0.05 -0.07 -0.06 Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2)
1226 (P) -0.05 -0.07 -0.06 Functional assay for estrogen-mediated translocation of PIP3: Secondary Assay for Estrogen receptor alpha
2110 (C) -0.05 -0.07 -0.06 Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Susbtrate
1331 (C) -0.04 -0.08 -0.06 Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma)
324 (?) -0.06 -0.05 -0.06 NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia resistant to AMSA; NSC 249992 (intraperitoneal) in CD2F1 (CDF1) mice
1342 (C) -0.05 -0.06 -0.06 Fluorescence polarization assay for PKD inhibitiors-interference assay-57K HTS campaign
308 (?) -0.05 -0.05 -0.05 NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia resistant to 6-MP and 6-Thioguanine; NSC 755, NSC 752 (intraperitoneal) in B6D2F1 (BDF1) mice
1659 (C) -0.04 -0.06 -0.05 SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay
658 (C) -0.04 -0.06 -0.05 Cellular Toxicity (caspase-3) BJ
632 (C) -0.04 -0.06 -0.05 Confirmation Concentration-Response Assay and Counterscreen for Disrupters of an Hsp90 Co-Chaperone Interaction
238 (?) -0.05 -0.04 -0.04 NCI In Vivo Anticancer Drug Screen. Data for tumor model Leiomyosarcoma (No. 2) (intraperitoneal) in CAF1 mice
856 (C) -0.04 -0.05 -0.04 Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA
232 (?) -0.04 -0.05 -0.04 NCI In Vivo Anticancer Drug Screen. Data for tumor model Lymphosarcoma Gardner 6C3HED (intraperitoneal) in C3AKF1 (CHKRF1) mice
369 (O) -0.04 -0.04 -0.04 Literature data for small-molecule inhibitors of Avian Sarcoma Virus Src.
  1. A list of AIDs whose difference in the average ComboT similarity scores between noninactive-noninactive (NN) pairs and noninactive-inactive (NI) pairs is greater in magnitude than μ[μ(ComboTNN-NI)] - σ[μ(ComboTNN-NI)] for both superposition optimization types.
  2. a(P), (primary) screening; (C), confirmatory; (S), summary; (O), others; (?), unspecified.
  3. bThe average of ST-optimized and CT-optimized ComboTNN-NI.