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Direct Publications


The direct publications from the MLPCN or MLSCN centers in each of the following years 2008, 2007, 2006, 2005 are listed below. The screening center PI is in bold.

The sample of indirect publications from the MLPCN and MLSCN centers for each of the following years can be found here.

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.

bold indicates screening center PI

2007

1. Albanito, L., Madeo, A., Lappano, R., Vivacqua, A., Rago, V., Carpino, A., Oprea, T., Prossnitz, E., Musti, A., Ando, S., & Maggiolini, M. (2007). G Protein-Coupled Receptor 30 (GPR30) Mediates Gene Expression Changes and Growth Response to 17b -Estradiol and Selective GPR30 Ligand G-1 in Ovarian Cancer Cells. Cancer Res, 67:1859-1866.

2. Ariazi, E.A., Leitao, A., Oprea, T.I., Chen, B., Louis, T., Betucci, A.M., Sharma, C.G.N., Gill, S.D., Kim, H.R., Shupp, H.A., Pyle, J.R., Madrack, A., Donato A.L., Cheng, D., Paige, J.R., & Jordan, V.C. (2007). Exemestane’s 17-hydroxylated metabolite exerts biological effects as an androgen. Molecular Cancer Therapeutics, 11, 2817-2827.

3. Arnold, D. M., Foster, C., Huryn, D. M., Lazo, J. S., Johnston, P.A., &n Wipf, P. (2007). Synthesis and Biological Activity of a Focused Library of Mitogen-activated Protein Kinase Phosphatase Inhibitors. Chemical Biology & Drug Design, 69, 23-30.

4. Auld, D.S., Inglese, J., Jadhav, A., Austin, C.P., Sittampalam, G.S., Montrose-Rafizadeh, C., Mcgee, J.E., & Iversen, P.W. (2007). HTS technologies to facilitate chemical genomics. European Pharma. Review, 2: 53-63.

5. Buranda, T., Waller, A., Wu, Y., Simons, P.C., Biggs, S., Prossnitz, E.R., & Sklar, L.A. (2007). Some mechanistic insights into GPCR activation from detergent-solubilized ternary complexes on beads. Advanced Protein Chemistry, 74, 95-135.

6. Davis, R.E., Zhang, Y., Southall, N., Staudt, L.M., Austin, C.P., Inglese, J., & Auld, D.S. (2007). A Cell-Based Assay for IKBa Stabilization Using Two-Color Dual Luciferase-Based Sensor. Assay and Drug Development Technologies, 5: 85-103.

7. Diamond, S.L. (2007). Methods for mapping protease specificity. Current Opinion in Chemical Biology, 11, 46-51.

8. Don, A.S., Martinez-Lamenca, C., Webb, W.R., Proia, R.L., Roberts, E., & Rosen, H. (2007). Essential requirement for sphingosine kinase 2 in a sphingolipid apoptosis pathway activated by FTY710 analogues. Biological Chemistry, 282, 15833-15842.

9. Du, Y., Moulick, K., Rodina, A., Aguirre, J., Felts, S., Dingledine, R., Fu, H. & Chiosis, G. (2007). High-throughput screening fluorescence polarization assay for tumor-specific Hsp90. Journal of Biomolecular Screening, 12, 915-924.

10. Edwards, B., Ivnitski-Steele, I., Young, S., Salas, V.,.Sklar, L. (2007). High Throughput Cytotoxicity Screening by Propidium Iodide Staining. Current Protocols in Cytometry, In press

11. Edwards, B., Young, S., Saunders, M., Bologa. C,, Oprea. T,, Ye, R., Prossnitz, E., Graves, S., & Sklar, L. (2007). High Throughput Flow Cytometry for Drug Discovery. Expert Opin Drug Discov 2, 685-696.

12. Edwards, B., Young, S., Ivnitski-Steele, I., Ye, R., Prossnitz, E., & Sklar, L. High content screening: flow cytometry analysis. In:P. A. Clemons, N. J. Tolliday, and B. K. Wagner (eds.), Cell Based Assays in High-Throughput Screening. Totowa, NJ: Humana Press, Inc., in press, 2007.

13. Feng, B.Y, Simeonov, A., Jadhav, A., Babaoglu, K., Inglese, J., Shoichet, B.K., & Austin, C.P. (2007). A High-throughput Screen for Aggregation-based inhibition in a Large Compound Library. J. Med. Chem, 50: 2385-2390.

14. Ganesh, T. (2007). Improved biochemical strategies for targeted delivery of taxoids, Bioorg Med Chem, 15, 3597-3623.

15. Gonzalez-Cabrera, P.J., Hla, T., & Rosen., H. (2007). Mapping Pathways Downstream of Sphingosine 1-Phosphate Subtype 1 by Differential Chemical Perturbation and Proteomics. Journal of Biological Chemistry, 282, 7254-7264.

16. Honson, N. S., Johnson, R. L., Huang, W., Inglese, J., Austin, C.P., & Kuret, J. (2007). Differentiating Alzheimer disease-associated aggregates with small molecules. Neurobiology of Disease, 28(3), 251-260.

17. Hristozov, D. P., Oprea, T.I., & Gasteiger, J. (2007). Ligand-based virtual screening by novelty detection with self-organizing maps. J. Chem. Inf. Model., 47, 2044-2062.

18. Huang, W., Zheng, W., Urban, D.J., Inglese, J., Sidransky, E., Austin, C.P., & Thomas, C.J. (2007). N4-Phenyl modifications of N2-(2-hydroxyl)ethyl-6(pyrrolidin-1-yl)-1,3,5-triazine-2,4-diamines enhance glucocerebrosidase inhibition by small molecules with potential as chemical chaperones for Gaucher disease. Bioorganic and Medicinal Chemistry Letters, 17, 5783-5789.

19. Huryn, D. M., & Cosford, N. D. P. (2007). Chapter 26 the molecular libraries screening center network (MLSCN): Identifying chemical probes of biological systems. Annual Reports in Medicinal Chemistry 42, 401-416

20. Inglese, J., Johnson, R.L., Simeonov, A., Xia, M., Austin, C.P., & Auld, D.S. (2007). High-throughput screening assays for the identification of chemical probes. Nature Chemical Biology, 3: 466-479.

21. Inglese, J., Shamu, C.E., & Guy, R.K. (2007). Reporting data from high-throughput screening of small-molecule libraries. Nature Chemical Biology, 3: 438-441.

22. Johnston, P.A., Foster, C.A., Shun, T.Y., Skoko, J.J., Shinde, S., Wipf, P., & Lazo, J.S. (2007). Development and implementation of a 384-well homogeneous fluorescence intensity high-throughput screening assay to identify mitogen-activated protein kinase phosphatase-1 dual-specificity protein phosphatase inhibitors. Assay and Drug Development Technologies, 5: 319-332.

23. Johnston, P.A., Phillips, J., Shun, T.Y., Shinde, S., Lazo, J.S., Huryn, D. M., Myers, M. C., Ratnikov, B.I., Smith, J.W., Su, Y., Dahl, R., Cosford, N., Shiryaev, S.A., & Strongin, A.Y. (2007). HTS identifies novel and specific uncompetitive inhibitors of the two-component NS2B-NS3 proteinase of West Nile virus. Assay and Drug Development Technologies, 5, 737-750.

24. Lazo, J. S., Brady, L., & Dingledine, R. (2007). Building a pharmacological lexicon: small molecule discovery in academia. Molecular Pharmacoogy, 72 , 1-17.

25. Lazo, J.S., Skoko, J.J., Werner, S., Mitasev, B., Bakan, A., Koizumi, F., Yellow-Duke, A., Bahar, I., & Brummond, K.M. (2007).Structurally unique inhibitors of human mitogen-activated protein kinase phosphatase-1 identified in a pyrrole carboamide library. Journal of Pharmacology and Experimental Therapeutics, 322, 940-947.

26. Lee, H-K., Brown, S.J., Rosen, H., & Tobias, P.S. (2007). Application of B-lactamase enzyme complementation to the high-throughput screening of toll-like receptor signaling inhibitors. Molecular Pharmacology, 72, 868-875.

27. Myers, M. C., Napper, A.D., Motlekar, N., Shah, P.P., Chiu, C.H., Beavers, M.P., Diamond, S.L., Huryn, D.M., & Smith, III., A.B. (2007). Identification and characterization of 3-substituted pyrazolyl esters as alternate substrates for cathepsin B: The confounding effects of DTT and cysteine in biological assays. Bioorg Med Chem Lett, 17, 4761-4766.

28. Naivar, M.A., Parson, J.D., Wilder, M.E., Habbersett, R.C., Edwards, B.S., Sklar, L., Nolan, J.P., Graves, S.W., Martin, J.C., Jett, J.H., & Freyer, J.P. (2007). Open, reconfigurable cytometic acquisition system: ORCAS. Cytometry Part A, 71, 915-924.

29. Oprea, T. I., Allu, T.K, Fara, D.C., Rad, R.F., Ostopovici, L., & Bologa, C.G. (2007).Lead-like, drug-like or "Pub-like": how different are they? J Comput Aided Mol Des, 21.

30. Oprea, T. I., Tropsha, A., Faulon, J.L., Rintou, M.D. (2007). Systems chemical biology. Nat Chem Biol, 3, 447-450.

31. Prossnitz, E. R., Arterburn, J.B., & Sklar, L.A. (2007). GPR30: A G protein-coupled receptor for estrogen. Mol Cell Endocrinol, 265-266.

32. Revankar, C.M., Mitchell, H.D., Field, A.S., Burai, R., Corona, C., Ramesh, C., Sklar, L.A., Arterburn, J.B., & Prossnitz, E.R. (2007). Synthetic estrogen derivatives demonstrate the functionality of intracellular GPR30. ACS Chemical Biology, 2: 536-544.

33. Rosen, H., Sanna, M.G., Calahan, S.M., & Gonzalez-Cabrera, P.J. (2007). Tipping the gatekeeper: S1P regulation of endothelial barrier function. Trends in Immunology, 28, 102-107.

34. Sharlow, E.R., Leimgruber, S., Shung, T.Y., & Lazo, J.S. (2007). Development and implementation of a miniaturized high-throughput time-resolved fluorescence energy transfer assay to identify small molecule inhibitors of polo-like kinase 1. Assay and Drug Development Technologies, 5, 723-735.

35. Simeonov, A., Yasgar, A., Klumpp, C., Zheng, W., Shafqat, N., Oppermann, U., Austin, C.P., & Inglese, J. (2007). Evaluation of micro-parallel liquid chromatography as a method for HTS-coupled actives verification. Assay and Drug Development Technologies, 5, 815-824.

36. Simons, P.C., Young, S.M., Gibaja, V., Lee, W-C., Josiah, S., Edwards, B.S., & Sklar, L.A. (2007). Duplexed, bead-based competitive assay for inhibitors of protein kinases. Cytometry Part A, 71, 451-459.

37. Sklar. L.A., Carter, M.B., Edwards, B.S. (2007). Flow cytometry for drug discovery, receptor pharmacology and high-throughput screening. Current Opinion in Pharmacology, 7, 527-534.

38. Skoumbourdis, A.P., Moore, S., Landsman, M., & Thomas, C.J. (2007). Synthesis of substituted 2-phenylhistamines via a microwave promoted Suzuki coupling. Tetrahedron Letters, 48, 9140-9143.

39. Sun, A., Chandrakumar, N., Yoon, J-J., Plemper, R.K., & Snyder, J.P. (2007). Non-nucleoside inhibitors of the measles virus RNA-dependent RNA polymerase complex activity: Synthesis and in vitro evaluation. Bioorganic and Medicinal Chemistry Letters, 17, 5199-5203.

40. Thepchatri, P., Eliseo, T., Cicero, D.O., Myles, D., & Snyder, J.P. (2007). Relationship among ligand conformations in solution, in the solid state, and at the Hsp90 binding site: geldanamycin and radicicol. J Am Chem Soc, 129, 3127-3134.

41. Tran, T.C., Sneed, B., Haider, J., Blavo, D., White, A., Aiyejorun, T., Baranowski, T.C., Rubinstein, A.L., Doan, T.N., Dingledine, R., & Sandberg, E.M. (2007). Automated, quantitative screening assay for antiangiogenic compounds using transgenic zebrafish. Cancer Research, 67, 11386-11392.

42. Vogt, A., & Lazo, J.S. (2007). Implementation of high-content assay for inhibitors of mitogen-activated protein kinase phosphatases, Methods, 42, 268-277.

43. Wu, Y., Buranda, T., Simons, P.C., Lopez, G.P., McIntire, W.E., Garrison, J.C., Prossnitz, E.R., & Sklar, L.A. (2007). Rapid-mix flow cytometry measurements of subsecond regulation of G protein-coupled receptor ternary complex dynamics by guanine nucleotides. Analytical Biochemistry, 371: 10-20.

44. Wu, Y., Campos, S.K., Lopez, G.P., Ozbun, M.A., Sklar, L.A., & Buranda, T. (2007). The development of quantum dot calibration beads and quantitative multicolor bioassays in flow cytometry and microscopy. Anal Biochem, 364, 180-192.

45. Wu, Y., Lopez, G.P., Sklar, L.A., & Buranda, T. (2007). Spectroscopic characterization of streptavidin functionalized quantum dots. Anal Biochem, 364, 194-203.

46. Zheng, W., Padla, K., Urban, D.J., Jadhav, A., Goker-Alpan, O., Simeonov, A., Goldin, E., Auld, D., LeMarca, M.E., Inglese, J., Austin, C.P., & Sidransky, E. (2007). Three classes of glucocerebrosidase inhibitors identified by quantitative high-throughput screening are chaperone leads for Gaucher disease. Proceedings of the National Academy of Sciences of the United States of America, 104: 13192-13197.

Edited by CR: 06/16/08

bold indicates screening center PI

2006

1. Alfonso, C., McHeyzer-William, M.G., & Rosen, H. (2006). CD69 down-modulation and inhibition of thymic egress by short and long-term selective chemical agonism of S1P1 receptors. Eur J Immunol 36, 149-59.

2. Auld, D.S, Johnson, R.L., Zhang, Y., Veith, H., Jadhav, A., Yasgar, A., Simeonov, A., Zheng, W., Martinez, E.D., Westwick, J.K., Austin, C.P., & Inglese, J. (2006). Fluorescent Protein-Based Cellular Assays Analyzed by Laser-Scanning Microplate Cytometry in 1536-Well Plate Format. Methods in Enzymology, 414: 566-589.

3. Bologa, C.G., Revankar, C.M., Young, S.M., Edwards, B.S., Arterburn, J.B., Kiselyov, A.S., Parker, M.A., Tkachenko, S.E., Savchuck, N.P., Sklar, L.A., Oprea, T.I., & Prossnitz, E.R. (2006). Virtual and biomolecular screening converge on a selective agonist for GPR30, Nat Chem Biol, 2, 207-212.

4. Chun, J., & Rosen, H. (2006). Lysophospholipid receptors as potential drug targets in tissue transplantation and autoimmune diseases. Curr. Pharm. Des. 12, 161-71.

5. Edwards, B. S., Young, S. M., Oprea, T.I., Bologa, C. G., Prossnitz, E. R., & Sklar, L.A. (2006). Biomolecular screening of formylpeptide receptor ligands with a sensitive, quantitative, high-throughput flow cytometry platform. Nat Protoc, 1, 59-66.

6. Fara, D. C., Oprea, T.I., Prossnitz, E.R., Bologa, C.G., Edwards, B.S., & Sklar, L.A. (2006). Integration of virtual and physical screening. Drug Discovery Today, 3, 377-385.

7. Hensler, M.E., Bernstein, G., Nizet, V., & Nefzi, A. (2006). Pyrrolidine bis-cyclic guanidines with antimicrobial activity against drug-resistant Gram-positive pathogens identified from a mixture-based combinatorial library. Bioorg Med Chem Lett 16: 5073-50739.

8. Inglese, J, Auld, D.S., Jadhav, A., Johnson, R.L., Simeonov, A., Yasgar, A., Zheng, W., & Austin, C.P. (2006). Quantitative high-throughput screening- A titration-based approach that efficiently identifies biological activities in large chemical libraries. Proceedings of the National Academy of Sciences of the United States of America, 103: 11473-11478.

9. Lazo, J.S. (2006). Roadmap or Roadkill: A Pharmacologist’s Analysis of the NIH Molecular Libraries Initiative. Molecular Interventions, 6: 240.

10. Mayer, T., Jagla, B., Wyler, M.R., Kelly, P.D., Aulner, N., Beard, M., Barger, G., Tobben, U., Smith, D.H., Branden, L., & Rothman, J.E. (2006). Cell-Based Assays Using Primary Endothelial Cells to Study Multiple Steps in Inflammation. Methods in Enzymology, 414, 266-283.

11. Nefzi, A., Ostresh, J.M., Appel, J.R., Bidlack, J., Dooley, C.T., & Houghten, R.A. (2006). Identification of potent and highly selective chiral tri-amine and tetra-amine mu opioid receptors ligands: an example of lead optimization using mixture-based libraries. Bioorg Med Chem Lett, 16, 4332-4338.

12. Oprea, T. I., & Tropsha A. (2006). Target, chemical and bioactivity databases- integration is key. Drug Discovery Today, 3, 357-365.

13. Parker, C.N, Shamu, C.E., Kraybill, B., Austin, C.P., & Bajorath, J. (2006). Measure, mine, model, and manipulate: the future for HTS and chemoinformatics? Drug Discovery Today, 11: 863.

14. Prossnitz, E., Arterburn, J., Edwards, B., Sklar, L., & Oprea, T. (2006). Steroid-Binding GPCRs: New Drug Discovery Targets for Old Ligands? Expert Opinion in Drug Discovery, 1, 137-150.

15. Ramesh, C., Bryant, B., Nayak, T., Revenkar, C.M., Anderson, T., Carlson, K.E., Katzenellenbogen, J.A., Sklar, L.A., Norenberg, J.P., Prossnitz, E.R., & Arterburn, J.B. (2006). Linkage Effects on Binding Affinity and Activation of GPR30 and Estrogen Receptors ER α/β with Tridentate Pyridin-2-yl Hydrazine Tricarbonyl-Re/99mTc(I) Chelates. Journal of the American Chemical Society, 128, 14476-14477.

16. Sanna, M. G., Wang, S., Gonzalez-Cabrera, P.J., Don, A., Marolais, D., Mattheu, M. P., Wei, S.H., Parker, I., Jo, E., Cheng, W., Calahan, M.D., Wong, C., & Rosen, H. (2006). Enhancement of capillary leakage and restoration of lymphocyte egress by a chiral S1P1 antagonist in vivo. Nature Chemical Biology, 2, 434-441.

17. Sklar, L.A. (2006). NM Molecular Libraries Screening Center: Enhancing Drug Discovery with Cheminformatics. Society for Biomolecular Screening News, 22, 1.

18. Tessema, M., Simons, P.C., Cimino, D.F., Sanchez, L., Waller, A., Posner, R.G., Wandinger-Ness, A., Prossnitz, E.R., & Sklar, L.A. (2006). Glutathione-S-transferase-green fluorescent protein fusion protein reveals slow dissociation from high site density beads and measures free GSH, Cytometry A, 69, 326-334.

Edited by CR: 06/16/08

bold indicates screening center PI 2004-2005

1. Bologa, C., Allu, T. K., Olah, M., Kappler, M. A., & Oprea, T. I. (2005). Descriptor collision and confusion: toward the design of descriptors to mask chemical structures. J Comput Aided Mol Des, 19, 625-635.

2. Rosen, H., & Goetzl, E.J. (2005). Sphingosine 1-phosphate and its receptors: An autocrine and paracrine network. Nat Rev Immunol 5, 560-570.

3. Wei, S. H., Rosen, H., Matheu, M.P., Sanna, M.G., Wang, S.-K., Jo, E., Wong, C.-H., Parker, I., & Cahalan, M.D. (2005). Sphingosine 1-phosphate type 1 receptor agonism inhibits transendothelial migration of medullary T cells to lymphatic sinuses. Nat Immunol, 6, 1228-1235.

4. Austin, C.P, Brady, L.S., Insel, T.R., & Collins, F.S. (2004). NIH Molecular Libraries Initiative. Science, 306:1138-1139.

Edited by CR: 06/16/08