Publications
Center Progress Year 1 Publications
E.A. Ariazi, A. Leitão, T.I. Oprea, B. Chen, T. Louis, A.M. Bertucci, C.G. Sharma, S.D. Gill, H.R. Kim, H.A. Shupp, J.R. Pyle, A. Madrack, A.L. Donato, D. Cheng, J.R. Paige, V.C. Jordan. Exemestane's 17-hydroxylated metabolite exerts biological effects as an androgen. Mol. Cancer Therapeutics, 6:2817-2827, 2007
R.F. Freitas, T.I. Oprea, C.A. Montanari. 2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L. Bioorganic Med. Chem., 16:838-853, 2008
Q. Li, F.S. Jorgensen, T.I. Oprea, S. Brunak, O. Taboureau. hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors. Mol. Pharmaceutics, 5:117-127, 2008
E.R. Prossnitz, J.B. Arterburn, H.O. Smith, T.I. Oprea, L.A. Sklar, HJ. Hathaway. Estrogen signaling through the transmembrane G protein-coupled receptor GPR30. Annu. Rev. Physiol., 70:165-190, 2008
E.R. Prossnitz, L.A. Sklar, T.I. Oprea, J.B. Arterburn. GPR30: a novel therapeutic target in estrogen-related disease. Trends Pharmacol. Sci., 29:116-123, 2008
E.R. Prossnitz, T.I. Oprea, L.A. Sklar, J.B. Arterburn. The ins and outs of GPR30: A transmembrane estrogen receptor. J. Steroid Biochem. Mol. Biol. 109:350-353, 2008
S.S. Winter, D.M. Lovato, H.M. Khawaja, B.S. Edwards, I.D. Steele, S.M. Young, T.I. Oprea, L.A. Sklar, R.S. Larson. High-Throughput Screening for daunorubicin-mediated drug resistance identifies mometasone furoate as a novel ABCB1-reversal agent. J. Biomol. Screening, 13:185-193, 2008
J. Hert, M.J. Keiser, J.J. Irwin, T.I. Oprea, B.K. Shoichet. Quantifying the relationships among drug classes. J. Chem. Info. Model. 48: 755 - 765, 2008
I.D. Ivnitski-Steele, R.S. Larson, D.M. Lovato, H.M. Khawaja, S.S. Winter, T.I. Oprea, L.A. Sklar, B.S. Edwards. High-Throughput Flow Cytometry to Detect Selective Inhibitors of ABCB1, ABCC1, and ABCG2 Transporters. Assay Drug Dev. Technol., 6:255-262, 2008
W.M. Brown, A. Sasson, D.R. Bellew, L.A. Hunsaker, S. Martin, A. Leitão, L.M. Deck, D.L. Vander Jagt, T.I. Oprea. Efficient Calculation of Molecular Properties from Simulation Using Kernel Molecular Dynamics. J.Chem. Inf. Model. 48:1626-1637, 2008
L. Zhang, H. Zhu, T.I. Oprea, A. Golbraikh, A. Tropsha. QSAR modeling of the blood-brain barrier permeability for diverse organic compounds. Pharm. Research 25:1902 - 1914, 2008
S.N. Pollock, E.A. Coutsias, M.J. Wester, T.I. Oprea. Scaffold Topologies. 1. Exhaustive enumeration up to eight rings. J. Chem. Info. Model. 48:1304 - 1310, 2008
M.J. Wester, S.N. Pollock, E.A. Coutsias, T.K. Allu, S. Muresan, T.I. Oprea. Scaffold Topologies. 2. Analysis of chemical databases. J. Chem. Info. Model. 48:1311 - 1324, 2008
A.C. Good, T.I. Oprea. Optimization of CAMD Techniques 3. Virtual Screening enrichment studies: A help or hindrance in tool selection? J. Comput. Aided Mol. Des. 22:169-178, 2008
Ivnitski-Steele I, Larson RS, Lovato DM, et al. High-throughput flow cytometry to detect selective inhibitors of ABCB1, ABCC1, and ABCG2 transporters. Assay Drug Dev Technol 2008:6:263-76. PMID 18205550
Salas VM, Edwards BS, Sklar LA. Advances in multiple analyte profiling. Adv Clin Chem 2008;45:47-74. PMID 18429493
Schwartz SL, Tessema M, Buranda T, et al. Flow cytometry for real-time measurement of guanine nucleotide binding and exchange by Ras-like GTPases. Anal Biochem 2008;381:258-266. PMID 18638444
S.M. Young, C.G. Bologa, D. Fara, Bj.K. Bryant, J.J. Strouse, J.B. Arterburn, R.D. Ye, T.I. Oprea, E.R. Prossnitz, L.A. Sklar, B.S. Edwards. Duplex high-throughput flow cytometry screen identifies two novel formylpeptide receptor family probes. Cytometry 75A:253-263, 2009
J. Rosén, J. Gottfries, S. Muresan, A. Backlund, T.I. Oprea. Novel Chemical Space Exploration via Natural Products. J. Med. Chem., 52: 1953-1962, 2009
M. Dennis, R. Burai, C. Ramesh, W. Petrie, S. Alcon, T. Nayak, C. Bologa, A. Leitão, E. Brailoiu, E. Deliu, N.S. Dun, L.A. Sklar, H. Hathaway, J.B. Arterburn, T.I. Oprea, E.R. Prossnitz. In vivo Effects of a GPR30 Antagonist. Nature Chem. Biol., 5:421-427, 2009
S.L. Dun, G.C. Brailoiu, X. Gao, E. Brailoiu, J.B. Arterburn, E.R. Prossnitz, T.I. Oprea, N.S. Dun. Expression of estrogen receptor GPR30 in the rat spinal cord and in autonomic and sensory ganglia. J. Neurosci. Res., 87:1610-1619, 2009
T.I. Oprea, C.G. Bologa, S. Boyer, R.F. Curpan, R.C. Glen, A.L. Hopkins, C.A. Lipinski, G.R. Marshall, Y.C. Martin, L. Ostopovici-Halip, G. Rishton, B.K. Shoichet, O. Ursu, R.J. Vaz, C.L. Waller, H. Waldmann, L.A. Sklar. A crowdsourcing evaluation of the NIH chemical probes. Nature Chem. Biol., 5:441-447, 2009
S. Renner, W. van Otterlo, M. Dominguez Seoane, S. Möcklinghoff, B. Hofmann, S. Wetzel, A. Schuffenhauer, P. Ertl, T.I. Oprea, D. Steinhilber, L. Brunsveld, D. Rauh, H. Waldmann. Bioactivity-guided mapping of and navigation in chemical space by means of hierarchical scaffold trees. Nature Chem. Biol., 5:000-000, 2009 (accepted; August)
S. Wetzel, K. Klein, S. Renner, D. Rauh, T.I. Oprea, P. Mutzel, H. Waldmann. Interactive Exploration of Chemical Space with Scaffold Hunter. Nature Chem. Biol., 5:000-000, 2009 (accepted; August)
M.K. Haynes, J.J. Strouse, A. Waller, A. Leitão, R.F. Curpan, C. Bologa, T.I. Oprea, E.R. Prossnitz, B.S. Edwards, L.A. Sklar, T.A. Thompson. Detection of intracellular granularity induction in prostate cancer cell lines by small molecules using the HyperCyt® high throughput flow cytometry system. J. Biomol. Screening, 14, 596-609, 2009.PMID 19470718
C.-L. Lu, J.-C. Hsieh, N.J. Dun, T.I Oprea, P.S. Wang, J.C. Luo, H.-C. Lin, F.-Y. Chang, S.-D. Lee. Estrogen rapidly modulates 5-hydroxytrytophan-induced visceral hypersensitivity via GPR30 in rats. Gastroenterology, 136:000-000, 2009 (accepted)
Strouse JJ, Young SM, Mitchell HD, et al. A Novel Fluorescent Cross-Reactive Formylpeptide Receptor/Formylpeptide Receptor-Like 1Hexapeptide Ligand. Cytometry A 2009;75:264-270. PMID 19006074
Ivnitski-Steele I, Holmes AR, Lamping E, Monk BC, Cannon R, Sklar LA. Identification of Nile red as a fluorescent substrate of the Candida albicans ATP-binding cassette transporters Cdr1p and Cdr2p and the major facilitator superfamily transporter Mdr1p. Anal Biochem. 2009:394:87-91. PMID 19577533
Njus BH, Chigaev A, Waller A, Wlodek D, Ostopovici-Halip L, Ursu O, Wang W, Oprea TI, Bologa CG, Sklar LA. Conformational mAb as a tool for integrin ligand discovery. Assay Drug Dev Technol. 2009 Sep 15. PMID: 19754304