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Table 5 Top 25% of common upper-bound assay μ(ComboT NN- N I ) outliers.

From: PubChem3D: Biologically relevant 3-D similarity

  

μ(ComboTNN-NI)

Description

 

ST-opt

CT-opt

Ave.a

 

1475

(S)

0.68

0.46

0.57

Quantitative High-Throughput Screen for Inhibitors of Tau Fibril Formation: Summary

2163

(C)

0.47

0.50

0.49

Cuvette-Based Assay for Inhibitors of 12-hLO (12-human lipoxygenase)

838

(C)

0.41

0.56

0.48

Mycobacterium tuberculosis Pantothenate Synthetase Secondary Assay

672

(C)

0.45

0.50

0.48

Redox Cycling Hydrogen Peroxide Generation Assay; MKP-1 and MKP-3 Probe Assessment.

2230

(C)

0.41

0.49

0.45

Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series

653

(C)

0.44

0.46

0.45

West Nile Virus NS2bNS3 Proteinase Inhibitor Dose Response Confirmation.

766

(C)

0.42

0.45

0.43

Formylpeptide Receptor (FPRL1) Ligand Structure Activity Relationship (SAR) Analysis : Dose Response Assay

486

(C)

0.43

0.44

0.43

Clearance of Mutant Huntingtin Protein - Confirmatory screen

2267

(C)

0.40

0.46

0.43

Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform

1068

(C)

0.39

0.47

0.43

BAP1 Enzyme inhibitors AMC/RHO Comparison

523

(C)

0.40

0.44

0.42

Cathepsin B Inhibitor Series SAR Study

1536

(C)

0.34

0.49

0.42

Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate.

346

(C)

0.37

0.45

0.41

HIV Nucleocapsid

1083

(C)

0.40

0.41

0.40

Concentration Response fluorescence polarization-based assay to test purchased Analogs of Selected Hits from the Polo box domain (PBD) of Plk1 Primary HTS.

732

(P)

0.34

0.34

0.34

In Vivo Angiogenesis Assay for HTS

718

(C)

0.31

0.32

0.31

Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A)

1157

(O)

0.26

0.36

0.31

PSACAntagonistScreen(Absorb.700[IndoChina.Blood(.18h)])

1315

(P)

0.28

0.34

0.31

Fluorescence polarization for PKD inhibitors - interference assay (140K library campaign)

1781

(C)

0.27

0.34

0.31

Confirmation Concentration-Response Assay for Activators of Human Liver Pyruvate Kinase

579

(C)

0.26

0.26

0.26

In vitro MKP-1 Phosphatase Dose Response SAR Support Assay

1039

(C)

0.20

0.30

0.25

Normal 2 Cell Viability Secondary Assay for qHTS Assay for Epigenetic Modulators

1540

(C)

0.27

0.23

0.25

Secondary assay for Activators of Human Pyruvate Kinase M2 isoform

835

(C)

0.20

0.29

0.24

Dose-response biochemical assay for antagonists of the interaction between the Eph receptor B4 (EphB4) and its ligand ephrin-B2 via TNYL-RAW peptide

621

(C)

0.24

0.23

0.24

TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1

1751

(C)

0.23

0.23

0.23

Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase

254

(?)

0.19

0.25

0.22

NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intravenous) in B6D2F1 (BDF1) mice

552

(P)

0.24

0.19

0.22

Antimicrobial HTS Assay for E. coli BW25113 (wild type)

734

(P)

0.20

0.23

0.22

Assay to identify inhibitors among the possible fluorescent artifacts from the primary HTS inhibition assay of Matrix Metalloproteinase 13 (MMP13) activity

  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 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.