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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.