Direct Manuscripts

(From MLSCN Funded Grants)

2008 (64 total)

Characterization of chemical libraries for luciferase inhibitory activity.

Auld, D.S., Southall, N., Jadhav, A., Johnson R.L., Diller D., Simeonov A., Austin, C.P, & Inglese, J.

Journal of Medicinal Chemistry, 2008, 10.1021/jm701302v

Specific Mechanism for Nonspecific Activation in Reporter-Gene Assays.

Auld, D.S., Thorne, N., Nguyen, D.T. & Inglese, J.A.

Chemical Biology, 2008, 3(8), 463-470.

A comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase.

Bagaoglu, K., Simeonov, A., Irwin, J., Nelson, M., Feng, B.Y., Thomas, C., Cancian, L., Costi, MP., Maltby, D., Jadhav, A., Inglese, A., Austin, C.P., & Shoichet. B.K.

Journal of Medicinal Chemistry, 2008, in press.

Toward a molecular understanding of the interaction of dual specificity phosphatases with substrates: Insights from structure-based modeling and high throughput screening.

Bakan, A, Lazo, J., Wipf, P., Brummond K., & Bahar, I.

Current Med. Chem., 2008, in press.

Molecular docking of cathepsin L inhibitors in the binding site of papain.

Beavers, M., Myers, M., Shaw, P., Diamond, S., & Smith, A.

J. Chem. Information & Modeling, 2008, 48(7), 1464-1472.

COPI complex is a regulator of lipid homeostasis.

Beller, M., Sztalryd, C., Southall, N., Bell, M., Jackle, H., Auld, D.S. & Oliver, B. PLoS Biol, 2008, 6(11): e292. doi:10.1371/journal.pbio.0060292

A comparative analysis of standard microtiter plate reading versus imaging in cellular assays.

Bushway, P., Mercola, M. & Price, J.

Assay and Drug Development Technologies, 2008, 6(4), 557-567.

A Saccharomyces cerevisiae cell-based quantitative beta-galactosidase assay compatible with robotic handling and high-throughput screening .

deAlmeida, R.A., Burgess, D., Shema, R., Motlekar, N., Napper, A.D., Diamond, S.L. & Pavitt., G.D.

Yeast, 2008, 25, 71-76.

A Multifunctional Androgen Receptor Screening (MARS) Assay for the Identification of Compounds that Modulate Androgen Receptor Activity Using the High-Throughput HyperCyt® Flow Cytometry System

Dennis, M., Bowles, H., MacKenzie, D., Burchiel, S., Edwards, B., Sklar, L., Prossnitz, E., & Thompson, T.

Cytometry, 2008, 7, 390-9

Prediction of the tissue-specificity of selective estrogen receptor modulators by using a single biochemical method.

Dai, S., Chalmers, M., Bruning, J., Bramlett, K., Osborne, H., Montrose-Rafizadeh, C., Barr, R., Wang, Y., Wang, M., Burris, T., Dodge, J., & Griffin, P.

Proc. Natl. Acad. Sci. USA, 2008, 105, 7171-7176.

Comprehensive Survey of Chemical Libraries for Drug Discovery and Chemical Biology: 2007.

Dolle, R.E., Bourdonnec, B., Goodman, A., Morales, G., Thomas, C. & Zhang W.

Journal of Combinatorial Chemistry, 2008, 10(6), 753-802.

A fluorescent plate reader assay for ceramide kinase.

Don, A.S., & Rosen, H.

Analytical Biochemistry, 2008, 375(2), 265-271.

Full pharmacological efficacy of a novel S1P1 agonist that does not require S1P-like headgroup interactions.

Gonzalez-Cabrera, P.J., Jo, E., Sanna, M.G., Brown, S., Leaf, N., Marsolais, D., Schaeffer, M.T., Chapman, J., Cameron, M., Guerrero, M., Roberts, E. & Rosen, H.

Mol Pharmacol, 2008, 74(5), 1308-1318.

Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays.

Guha, R., & Schurer, S.

Comp. Aided. Mol. Des., 2008, 22, 367-384.

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening.

Hsieh, J-H., Wang, X.S., Teotico, D., Golbraikh, A. & Tropsha, A.

J. Comput Aided Mol Des, 2008, DOI 10.1007/s10822-008-9199-2

Characterization of diversity in toxicity mechanisms using in vitro cytotoxicity assays in quantitative high throughput screening.

Huang, R., Southall, N., Cho, M.H., Xia, M., Inglese, J., & Austin, C.P.

Chem. Res. Toxicol., 2008, 21(3), 659–667.

High-throughput flow cytometry to detect selective inhibitors of ABCB1, ABCC1, and ABCG2 transporters.

Ivnitski-Steele, I., Lawson, R.S., Lovato, D.M., Khawaja, H.M., Winter, S.S., Oprea, T.I., Sklar L.A., & Edwards, B.S.

Assay and Drug Development Technologies, 2008, 6(2), 263-276.

Examining the Chirality, Conformation and Selective Kinase Inhibition of 3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile (CP-690,550).

Jiang, J.K., Ghoreschi, K., Deflorian, F., Chen, Z., Perreira, M., Pesu, M., Smith, J., Nguyen, D.T., Liu, E.H., Leister, W., Costanzi, S., O’Shea, J.J., Thomas, C.J.

Journal of Medicinal Chemistry, 2008, In press.

A quantitative high-throughput screen identifies potential epigenetic modulators of gene expression.

Johnson, R., Huang, W., Jadhav, A., Austin, C.P., Inglese, J., & Martinez, E.D. Analytical Biochemistry, 2008, 375, 237-248.

Tetracycline-Inducible Gene Expression in Conditionally Immortalized Mouse Podocytes.

Kajiyama, H., Titus, S., Austin, C., Chiotos, K., Matsumoto, T., Sakairi, T. & Kopp, J.

American Journal of Nephrology, 2008, 29, 153-163.

Chemical biology investigation of cell death pathways activated by endoplasmic reticulum stress reveals cytoprotective modulators of ASK1.

Kim, I., Shu, C., Xu, W., Shiau, C.W., Grant, D., Vasile, S., Cosford, N., Reed, J.

J. Biol Chem., 2008, In press.

High throughput screening of potentially selective MMP-13 exosite inhibitors utilizing a triple-helical FRET substrate.

Lauer-Fields, J.L., Minond, D., Chase, P., Baillargeon, P., Saldanha, S., Stawikowska, R., Hodder, P., & Fields, G.

Bioorg. & Med. Chem. Letters, 2008, In press.

Screening of potential a disintegrin and metalloproteinase with thrombospondin motifs-4 inhibitors using a collagen model fluorescence resonance energy transfer substrate.

Lauer-Fields, J.L., Spicer, T.P., Chase, P.S., Cudic, M., Burstein, G.D., Nagase, H., Hodder, P. & Fields, GB.

Analytical Biochemistry, 2008, 373, 43-51.

Is Cdc25 a druggable target?

Lazo, J., & Wipf P.

Anti-cancer Agents Med Chem., 2008, In press.

A 1,536-Well-Based Kinetic HTS Assay for Inhibitors of Schistosoma mansoni Thioredoxin Glutathione Reductase.

Lea, W.A., Jadhav, A., Rai, G., Sayed, A., Cass, C., Inglese, J., Williams, D., Austin, C,P. & Simeonov, A.

Assay and Drug Development Technologies, 2008, 6, 551-555.

Synthesis and SAR of selective muscarinic acetylcholine receptor subtype 1 (M1 mAChR) antagonists.

Lewis, M., Sheffler, D., Williams, R., Bridges, T., Kennedy, J.P., Brogan, J.T., Mulder, M.J., Williams, L., Nalywajko, N.T., Niswender, C., Weaver, C., Conn, P.J., Lindsley, C.W.

Bioorg. & Med. Chem. Lett, 2008, 885-890.

Potent, selective and cell penetrant inhibitors of SF-1 by functional uHTS.

Madoux, F., Li, X., Chase, P., Zastrow, G., Cameron, M.D., Conkright, J.J., Griffin, P.R., Thacher, S. & Hodder, P.

Molecular Pharmacology, 2008, 73(6), 1776-1784.

Identification of phosphotyrosine mimetic inhibitors of Human Tyrosyl-DNA Phosphodiesterase I by a novel AlphaScreen high-throughput assay.

Marchand, C., Lea, W., Jadhav, A., Dexheimer, T., Austin, C.P., Inglese, J., Pommier, Y. & Simeonov, A.

Molecular Cancer Therapeutics, 2008, In press.

Comparison of Raltegravir and Elvitagravir on HIV-1 Integrase Catalytic Reactions and on a Series of Drug-Resistant Integrase Mutants.

Marinello, J., Marchand, C., Mott, B.T., Bain, A., Thomas, C.J., Pommier, Y. Biochemistry, 2008, 27(36), 9345-9354.

Local not systemic modulation of dendritic cell S1P receptors in lung blunts virus-specific immune response to influenza.

Marsolais, D., Hahm,B., Edelmann, K.H., Walsh, K.B., Guerrero, M., Hatta, Y., Kawaoka, Y., Roberts, E., Oldstone, M.B. & Rosen, H.

Mol Pharmacol., 2008, 74(3), 896-903.

A robotics platform for quantitative high-throughput screening.

Michael, S., Auld, D., Klumpp, C., Jadhav, A., Zheng, W., Thorne, N., Austin, C.P., Inglese, J. & Simeonov A.

Assay and Drug Development Technologies, 2008, 6(5), 637-657.

Evaluation of an orthogonal pooling strategy for rapid high throughput screening of proteases.

Moltekar, N., Diamond, S.L., & Napper, A.

Assay & Drug Dev. Tech., 2008, 6(3), 395-405.

Identification and synthesis of a unique thiocarbazate cathepsin L inhibitor.

Myers, M.C., Shah, P.P., Diamond, S.L., Huryn, D.M., & Smith, A.B.

Bioorganic and Medicinal Chemistry Letters, 2008, 18, 210-214.

Ranking the selectivity of PubChem screening hits by activity-based protein profiling: MMP13 as a case study.

Nakai, R., Salisbury, C.M., Rosen, H., & Cravatt, B.F.

Bioorganic & Medicinal Chemistry, 2008, doi: 10.1016/j.bmc.2008.03.018

A Low-Molecular-Weight Antagonist for the Human Thyrotropin Receptor with Therapeutic Potential for Hyperthyroidism.

Neumann, S., Kleinau, G., Costanzi, S., Moore, S., Jiang, J.K., Raaka , B.M., Thomas, C.J., Krause, G., & Gershengorn, M.C.

Endocrinology, 2008, 149(12), 5945-5950.

Dendritic cell PAR1-S1P3 signalling couples coagulation and inflammation.

Niessen, F., Schaffner, F., Furlan-Freguia, C., Pawlinski, R., Bhattacharjee, G., Chun, J., Derian, C. K., Andrade-Gordon, P., Rosen, H., Ruf, W.

Nature, 2008, 452, 654-658.

A novel assay of Gi/o-linked G protein coupled receptor coupling to potassium channels provides new insights into the pharmacology of the group III metabotropic glutamate receptors.

Niswender, C.M., Johnson, K.A., Luo, Q., Ayala, J., Kim, C., Conn, P.J., & Weaver, D.

Molec. Pharmacology, 2008, In press.

Estrogen Signaling through the Transmembrane G protein-coupled Receptor GPR30.

Prossnitz, E., Arterburn, J., Smith, H., Oprea, T., Sklar, L. & Hathaway H.

Ann. Rev. Physiol., 2008, 70, 165-190.

GPR30: a novel therapeutic target in estrogen-related disease

Prossnitz, E., Arterburn, J., Oprea, T., & Sklar, L.

TIPS, 2008, 29, 116-123.

Modulating tone: the overture of S1P receptor immunotherapeutics.

Rosen, H., Gonzalez-Cabrera, P., Marsolais, D., Cahalan, S., Don, A. S., Sanna, M. G. Immunol. Rev., 2008, 223, 221-235.

Synthesis of Small Molecule Inhibitors of the Orphan Nuclear Receptor Steroidogenic Factor-1 (NR5A1) Based on Isoquinolinone Scaffolds.

Roth, J., Madoux, F., Hodder, P. & Roush, W.

Bioorg. Med Chem Lett., 2008, 18(8), 2628-2632.

Advances in Multiple Analyte Profiling.

Salas, V., Edwards, B., & Sklar, L.

Adv Clin Chem, 2008, 45, 47-74

Identification of oxadiazoles as new drug leads for control of schistosomiasis.

Sayed, A.A., Simeonov, A., Thomas, C.J., Inglese, J., Austin, C.P., & Williams, D.L. Nature Medicine, 2008, 14, 407-412.

Comparison of Miniaturized Time-Resolved Fluorescence Resonance Energy Transfer and Enzyme-Coupled Luciferase High-Throughput Screening Assays to Discover Inhibitors of Rho-Kinase II (ROCK-II).

Schröter, T., Minond, D., Weiser, A., Dao, C., Habel, J., Spicer, T., Chase, P., Baillargeon, P., Scampavia, L., Schürer, S., Chung, C., Mader, C., Southern, M., Tsinoremas, N., LoGrasso, P., & Hodder, P.

J. Biomolecular Screening, 2008, In press.

Ligand-binding pocket shape differences between S1P1 and S1P3 determine efficiency of chemical probe identification by uHTS.

Schürer, S., Brown, S., Gonzales Cabrera, P., Schaeffer, M-T., Chapman, J., Jo, E., Chase, P., Spicer, T., Hodder, P. & Rosen, H.

ACS Chem Biol,, 2008, 3(8), 486-498.

Kinetic characterization and molecular docking of a novel, potent and selective slow-binding inhibitor of human cathepsin L.

Shah, P., Myers, M., Beavers, M., Pruvis, J., Huryn, D., Smith, A., & Diamond, S. Molec. Pharmacol., 2008, In press.

Potent and selective disruption of protein kinase d functionality by a benzoxoloazepinolone.

Sharlow, E.R., Giridhar, K., Lavelle, C., Chen, J., Leimgruber, S., Barrett, R., Bravo-Altamirano, K., Wipf, P., Lazo, J., & Wang, Q.

J. Biol Chem., 283(48), 33516-33526.

Development, validation and implementation of immobilized metal affinity for phosphochemical (IMAP)-based fluorescence polarization (FP) and timed resolved-fluorescence resonance energy transfer (TR-FRET) high throughput screening assays.

Sharlow, E., Leimgruber, S., Yellow-Duke, A., Barrett, R., Wang, Q., & Lazo, J.S. Nature Protocols, 2008, In Press.

An allosteric potentiator of M4 mAChR modulates hippocampal synaptic transmission.

Shirey, J.K., Xiang, Z., Orten, D., Brady, A.E., Johnson, K.A., Williams, R., Ayala, J.E., Rodriquez, A.L., Wess, J., Weaver, D., Niswender, C., & Conn, J.P.

Nature Chemical Biology, 2008, 4, 42-50.

Quantitative high-throughput screen identifies inhibitors of the Schistosoma mansoni redox cascade.

Simeonov, A., Jadhav, A., Sayed, A.A., Wang, Y., Nelson, M.E., Thomas, C.J., Inglese, J., Williams, D.L., & Austin, C.P.

PLoS Negl Trop Dis, 2008, 2, e127.

Dual-fluorophore quantitative high-throughput screen for inhibitors of BRCT-phosphoprotein interaction.

Simeonov, A., Yasgar, A., Jadhav, A., Lokesh, G.L., Klumpp, C., Michael, S., Austin, C.P., Natarajan, A., & Inglese, J.

Analytical Biochemistry, 2008, 375, 60-70.

Fluorescence Spectroscopic Profiling of Compound Libraries.

Simeonov, A., Jadhav, A., Thomas, C.J., Wang, Y., Huang, R., Southall, N., Shinn, P., Smith, J., Austin, C.P., & Inglese, J.

Journal of Medicinal Chemisty, 2008, in press.

Identification of a potent new chemotype for the selective inhibition of PDE4.

Skoumbourdis, A.P., Huang, R., Southall, N., Leister, W., Guo, V., Cho, M.H., Inglese, J., Nirenberg, M., Austin, C.P., Xia, M., & Thomas, C.J.

Bioorganic and Medicinal Chemistry Letters, 2008, 18 (4),1297-1303.

Quantitative high-throughput screening using a live-cell cAMP assay identifies small-molecule agonists of the TSH receptor.

Titus, S., Neumann, S., Zheng, W., Southall, N., Michael, S., Klumpp, C., Yasgar, A., Shinn, P., Thomas, C.J., Inglese, J., Gershengorn, M.C., & Austin, C.P.

Journal of Biomolecular Screening, 2008, 13(2), 120-127.

A Cell-Based PDE4 Assay in 1536-Well Plate Format for High-Throughput Screening.

Titus, S., Xiao, L., Southall, N., Lu, J., Inglese, J., Brasch, M., Austin , C. P. & Zheng, W.

Journal of Biomolecular Screening, 2008, In press.

Optimization and Validation of Two Miniaturized Glucocerebrosidase Enzyme Assays for High Throughput Screening.

Urban, D.J., Zheng, W., Goker-Alpan, O., Jadhav, A., LaMarca, M.E., Inglese, J., Sidransky, E. & Austin, C.P.

Combinatorial Chemistry & High Throughput Screening, 2008, In press.

A cell-active inhibitor of mitogen activated protein kinase phosphatases restores paclitaxel-induced apoptosis in dexamethasone-protected cancer cells.

Vogt, A., McDonald, P.R., Tamewitz, A., Sikorski, R., Wipf, P., Skoko, J.J., & Lazo, J.S.

Molecular Cancer Therapeutics, 2008, In press.

Identification of Off-Patent Drugs That Reverse Daunorubicin Efflux Mediated by ABCB1 in T-ALL Cells.

Winter, S,. Lovato, D., Khawaja, H., Edwards, B., Ivnitski-Steele. I., Young, S., Estes, D., Oprea, T., Sklar, L., & Larson, R.

SBS, 2008, 15, 185-193.

Compound cytotoxicity profiling using quantitative high-throughput screening.

Xia, M., Huang, R., Witt, K.L., Southall, N., Fostel, J., Cho, M.H., Jadhav, A., Smith, C.S., Inglese, J., Portier, C.J., Tice, R.R., & Austin, C.P.

Environmental Health Prospectives, 2008, In press.

Data mining a small molecule drug screening representative subset from NIH PubChem.

Xie, X.-Q. & Chen, J.-Z.

Journal of Chemical Information and Modeling, 48(3), 465-475.

Identification of N-(quinoline-8-yl)bezenesulfonamides as agents capable of down-regulating NFkB activity within two separate high-throughput screens of NFkB activation.

Xie, Y., Deng, S., Thomas, C.J., Liu, Y., Zhang, Y-Q., Rinderspacher, A., Huang, W., Gong, G., Wyler, M., Cayanis, E., Aulner, N., Tobben, U., Chung, C., Pampou, S., Southall, N., Vidovic, D., Schurer, S., Branden, L., Davis, R. E., Staudt, L. M., Inglese, J., Austin, C.P., Landry, D.W., Smith, D.H., & Auld, D.S.

Bioorganic and Medicinal Chemistry Letters, 2008, 18, 329-335.

Compound management for quantitative high-throughput screening.

Yasgar, A., Shinn, P., Jadhav, A., Auld, D.S., Michael, S., Zheng, W., Austin, C.P., Inglese, J., & Simeonov, A.

Journal of the Association for Laboratory Automation, 2008, 12(2), 79-89.

Use of cell viability data improves the prediction accuracy of conventional quantitative structure-activity relationship models of animal carcinogenicity.

Zhu, H., Rusyn, I., Richard, A. & A. Tropsha

Environmental Health Perspectives, 2008, 116, 4, 506-513.

A miniaturized glucocorticoid receptor translocation assay using enzymatic fragment complementation evaluated with qHTS.

Zhu, P.J., Zheng, W., Auld, D.S., Jadhav, A., Macarthur, R., Olson , K.R., Peng, K., Dotimas, H., Austin, C.P., Inglese, J.

Combinatorial Chemistry & High Throughput Screening, 2008, 11(7), 545-559.