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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.