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Items: 1 to 50 of 135

1.

Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands.

Peng Y, Dong H, Welsh WJ.

J Chem Inf Model. 2019 Jan 28;59(1):486-497. doi: 10.1021/acs.jcim.8b00521. Epub 2018 Dec 14.

PMID:
30497261
2.

Virtual Screening and Experimental Testing of B1 Metallo-β-lactamase Inhibitors.

Kang JS, Zhang AL, Faheem M, Zhang CJ, Ai N, Buynak JD, Welsh WJ, Oelschlaeger P.

J Chem Inf Model. 2018 Sep 24;58(9):1902-1914. doi: 10.1021/acs.jcim.8b00133. Epub 2018 Aug 29.

3.

Small molecule inhibitors block Gas6-inducible TAM activation and tumorigenicity.

Kimani SG, Kumar S, Bansal N, Singh K, Kholodovych V, Comollo T, Peng Y, Kotenko SV, Sarafianos SG, Bertino JR, Welsh WJ, Birge RB.

Sci Rep. 2017 Mar 8;7:43908. doi: 10.1038/srep43908.

4.

Niclosamide is a Negative Allosteric Modulator of Group I Metabotropic Glutamate Receptors: Implications for Neuropathic Pain.

Ai N, Wood RD, Yang E, Welsh WJ.

Pharm Res. 2016 Dec;33(12):3044-3056. Epub 2016 Sep 8.

PMID:
27631130
5.

Stepping into the omics era: Opportunities and challenges for biomaterials science and engineering.

Groen N, Guvendiren M, Rabitz H, Welsh WJ, Kohn J, de Boer J.

Acta Biomater. 2016 Apr 1;34:133-142. doi: 10.1016/j.actbio.2016.02.015. Epub 2016 Feb 11. Review.

6.

Micellar and structural stability of nanoscale amphiphilic polymers: Implications for anti-atherosclerotic bioactivity.

Zhang Y, Li Q, Welsh WJ, Moghe PV, Uhrich KE.

Biomaterials. 2016 Apr;84:230-240. doi: 10.1016/j.biomaterials.2015.12.028. Epub 2016 Jan 6.

7.

Avalanche for shape and feature-based virtual screening with 3D alignment.

Diller DJ, Connell ND, Welsh WJ.

J Comput Aided Mol Des. 2015 Nov;29(11):1015-24. doi: 10.1007/s10822-015-9875-y. Epub 2015 Oct 12.

PMID:
26458937
8.

Elucidating the Role of Residue 67 in IMP-Type Metallo-β-Lactamase Evolution.

LaCuran AE, Pegg KM, Liu EM, Bethel CR, Ai N, Welsh WJ, Bonomo RA, Oelschlaeger P.

Antimicrob Agents Chemother. 2015 Dec;59(12):7299-307. doi: 10.1128/AAC.01651-15. Epub 2015 Sep 14.

9.

Tartaric acid-based amphiphilic macromolecules with ether linkages exhibit enhanced repression of oxidized low density lipoprotein uptake.

Abdelhamid DS, Zhang Y, Lewis DR, Moghe PV, Welsh WJ, Uhrich KE.

Biomaterials. 2015 Jun;53:32-9. doi: 10.1016/j.biomaterials.2015.02.038. Epub 2015 Mar 7.

10.

Carbohydrate-derived amphiphilic macromolecules: a biophysical structural characterization and analysis of binding behaviors to model membranes.

Martin AA, Tomasini M, Kholodovych V, Gu L, Sommerfeld SD, Uhrich KE, Murthy NS, Welsh WJ, Moghe PV.

J Funct Biomater. 2015 Apr 8;6(2):171-91. doi: 10.3390/jfb6020171.

11.
12.

Polyester monomers lack ability to bind and activate both androgenic and estrogenic receptors as determined by in vitro and in silico methods.

Osimitz TG, Welsh WJ, Ai N, Toole C.

Food Chem Toxicol. 2015 Jan;75:128-38. doi: 10.1016/j.fct.2014.10.015. Epub 2014 Oct 28.

13.

Novel virtual screening approach for the discovery of human tyrosinase inhibitors.

Ai N, Welsh WJ, Santhanam U, Hu H, Lyga J.

PLoS One. 2014 Nov 26;9(11):e112788. doi: 10.1371/journal.pone.0112788. eCollection 2014.

14.

Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery.

Zauhar RJ, Gianti E, Welsh WJ.

J Comput Aided Mol Des. 2013 Dec;27(12):1009-36. doi: 10.1007/s10822-013-9698-7. Epub 2013 Dec 24.

15.

In silico design of anti-atherogenic biomaterials.

Lewis DR, Kholodovych V, Tomasini MD, Abdelhamid D, Petersen LK, Welsh WJ, Uhrich KE, Moghe PV.

Biomaterials. 2013 Oct;34(32):7950-9. doi: 10.1016/j.biomaterials.2013.07.011. Epub 2013 Jul 25.

16.

Pregnane X receptor mediates dyslipidemia induced by the HIV protease inhibitor amprenavir in mice.

Helsley RN, Sui Y, Ai N, Park SH, Welsh WJ, Zhou C.

Mol Pharmacol. 2013 Jun;83(6):1190-9. doi: 10.1124/mol.113.085753. Epub 2013 Mar 21.

17.

Cardiovascular outcomes and the physical and chemical properties of metal ions found in particulate matter air pollution: a QICAR study.

Meng Q, Richmond-Bryant J, Lu SE, Buckley B, Welsh WJ, Whitsel EA, Hanna A, Yeatts KB, Warren J, Herring AH, Xiu A.

Environ Health Perspect. 2013 May;121(5):558-64. doi: 10.1289/ehp.1205793. Epub 2013 Mar 5.

18.

Potent inhibitors of human organic anion transporters 1 and 3 from clinical drug libraries: discovery and molecular characterization.

Duan P, Li S, Ai N, Hu L, Welsh WJ, You G.

Mol Pharm. 2012 Nov 5;9(11):3340-6. doi: 10.1021/mp300365t. Epub 2012 Sep 25.

19.

Salicylanilide inhibitors of Toxoplasma gondii.

Fomovska A, Wood RD, Mui E, Dubey JP, Ferreira LR, Hickman MR, Lee PJ, Leed SE, Auschwitz JM, Welsh WJ, Sommerville C, Woods S, Roberts C, McLeod R.

J Med Chem. 2012 Oct 11;55(19):8375-91. doi: 10.1021/jm3007596. Epub 2012 Sep 26.

20.

Carbohydrate composition of amphiphilic macromolecules influences physicochemical properties and binding to atherogenic scavenger receptor A.

Hehir S, Plourde NM, Gu L, Poree DE, Welsh WJ, Moghe PV, Uhrich KE.

Acta Biomater. 2012 Nov;8(11):3956-62. doi: 10.1016/j.actbio.2012.07.022. Epub 2012 Jul 24.

21.

Bisphenol A and its analogues activate human pregnane X receptor.

Sui Y, Ai N, Park SH, Rios-Pilier J, Perkins JT, Welsh WJ, Zhou C.

Environ Health Perspect. 2012 Mar;120(3):399-405. doi: 10.1289/ehp.1104426. Epub 2012 Jan 3.

22.

Identification of heparin samples that contain impurities or contaminants by chemometric pattern recognition analysis of proton NMR spectral data.

Zang Q, Keire DA, Buhse LF, Wood RD, Mital DP, Haque S, Srinivasan S, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ.

Anal Bioanal Chem. 2011 Aug;401(3):939-55. doi: 10.1007/s00216-011-5155-4. Epub 2011 Jun 17.

PMID:
21678118
23.

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

Sushko I, Novotarskyi S, Körner R, Pandey AK, Rupp M, Teetz W, Brandmaier S, Abdelaziz A, Prokopenko VV, Tanchuk VY, Todeschini R, Varnek A, Marcou G, Ertl P, Potemkin V, Grishina M, Gasteiger J, Schwab C, Baskin II, Palyulin VA, Radchenko EV, Welsh WJ, Kholodovych V, Chekmarev D, Cherkasov A, Aires-de-Sousa J, Zhang QY, Bender A, Nigsch F, Patiny L, Williams A, Tkachenko V, Tetko IV.

J Comput Aided Mol Des. 2011 Jun;25(6):533-54. doi: 10.1007/s10822-011-9440-2. Epub 2011 Jun 10.

24.

Logical Analysis of Data in Structure-Activity Investigation of Polymeric Gene Delivery.

Gubskaya AV, Bonates TO, Kholodovych V, Hammer P, Welsh WJ, Langer R, Kohn J.

Macromol Theory Simul. 2011 May 23;20(4):275-285.

25.

Rapid discovery of inhibitors of Toxoplasma gondii using hybrid structure-based computational approach.

Kortagere S, Mui E, McLeod R, Welsh WJ.

J Comput Aided Mol Des. 2011 May;25(5):403-11. doi: 10.1007/s10822-011-9420-6. Epub 2011 Feb 26.

PMID:
21359560
26.

Combining (1)H NMR spectroscopy and chemometrics to identify heparin samples that may possess dermatan sulfate (DS) impurities or oversulfated chondroitin sulfate (OSCS) contaminants.

Zang Q, Keire DA, Wood RD, Buhse LF, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ.

J Pharm Biomed Anal. 2011 Apr 5;54(5):1020-9. doi: 10.1016/j.jpba.2010.12.008. Epub 2010 Dec 16.

PMID:
21215547
27.

Class modeling analysis of heparin 1H NMR spectral data using the soft independent modeling of class analogy and unequal class modeling techniques.

Zang Q, Keire DA, Wood RD, Buhse LF, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ.

Anal Chem. 2011 Feb 1;83(3):1030-9. doi: 10.1021/ac102832t. Epub 2010 Dec 30.

PMID:
21192734
28.

Determination of galactosamine impurities in heparin samples by multivariate regression analysis of their (1)H NMR spectra.

Zang Q, Keire DA, Wood RD, Buhse LF, Moore CM, Nasr M, Al-Hakim A, Trehy ML, Welsh WJ.

Anal Bioanal Chem. 2011 Jan;399(2):635-49. doi: 10.1007/s00216-010-4268-5. Epub 2010 Oct 16.

PMID:
20953772
29.

Identification of small molecule compounds with higher binding affinity to guanine deaminase (cypin) than guanine.

Fernández JR, Sweet ES, Welsh WJ, Firestein BL.

Bioorg Med Chem. 2010 Sep 15;18(18):6748-55. doi: 10.1016/j.bmc.2010.07.054. Epub 2010 Jul 27.

30.

Discovery of novel alpha7 nicotinic receptor antagonists.

Peng Y, Zhang Q, Snyder GL, Zhu H, Yao W, Tomesch J, Papke RL, O'Callaghan JP, Welsh WJ, Wennogle LP.

Bioorg Med Chem Lett. 2010 Aug 15;20(16):4825-30. doi: 10.1016/j.bmcl.2010.06.103. Epub 2010 Jun 25.

31.

Structure-based design of novel small-molecule inhibitors of Plasmodium falciparum.

Kortagere S, Welsh WJ, Morrisey JM, Daly T, Ejigiri I, Sinnis P, Vaidya AB, Bergman LW.

J Chem Inf Model. 2010 May 24;50(5):840-9. doi: 10.1021/ci100039k.

32.

Human ADA3 regulates RARalpha transcriptional activity through direct contact between LxxLL motifs and the receptor coactivator pocket.

Li CW, Ai N, Dinh GK, Welsh WJ, Chen JD.

Nucleic Acids Res. 2010 Sep;38(16):5291-303. doi: 10.1093/nar/gkq269. Epub 2010 Apr 22.

33.

Evolving carbapenemases: can medicinal chemists advance one step ahead of the coming storm?

Oelschlaeger P, Ai N, Duprez KT, Welsh WJ, Toney JH.

J Med Chem. 2010 Apr 22;53(8):3013-27. doi: 10.1021/jm9012938. No abstract available.

34.

Novel delta opioid receptor agonists exhibit differential stimulation of signaling pathways.

Peng Y, Zhang Q, Arora S, Keenan SM, Kortagere S, Wannemacher KM, Howells RD, Welsh WJ.

Bioorg Med Chem. 2009 Sep 1;17(17):6442-50. doi: 10.1016/j.bmc.2009.07.007. Epub 2009 Jul 9.

PMID:
19646882
35.

Application of screening methods, shape signatures and engineered biosensors in early drug discovery process.

Hartman I, Gillies AR, Arora S, Andaya C, Royapet N, Welsh WJ, Wood DW, Zauhar RJ.

Pharm Res. 2009 Oct;26(10):2247-58. doi: 10.1007/s11095-009-9941-z. Epub 2009 Jul 22.

PMID:
19626425
36.

Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors.

Chekmarev D, Kholodovych V, Kortagere S, Welsh WJ, Ekins S.

Pharm Res. 2009 Sep;26(9):2216-24. doi: 10.1007/s11095-009-9937-8. Epub 2009 Jul 15.

PMID:
19603258
37.

NetCSSP: web application for predicting chameleon sequences and amyloid fibril formation.

Kim C, Choi J, Lee SJ, Welsh WJ, Yoon S.

Nucleic Acids Res. 2009 Jul;37(Web Server issue):W469-73. doi: 10.1093/nar/gkp351. Epub 2009 May 25.

38.

Understanding nuclear receptors using computational methods.

Ai N, Krasowski MD, Welsh WJ, Ekins S.

Drug Discov Today. 2009 May;14(9-10):486-94. doi: 10.1016/j.drudis.2009.03.003. Epub 2009 Mar 11. Review.

39.

ebTrack: an environmental bioinformatics system built upon ArrayTrack.

Chen M, Martin J, Fang H, Isukapalli S, Georgopoulos PG, Welsh WJ, Tong W.

BMC Proc. 2009 Mar 10;3 Suppl 2:S5.

40.

The major human pregnane X receptor (PXR) splice variant, PXR.2, exhibits significantly diminished ligand-activated transcriptional regulation.

Lin YS, Yasuda K, Assem M, Cline C, Barber J, Li CW, Kholodovych V, Ai N, Chen JD, Welsh WJ, Ekins S, Schuetz EG.

Drug Metab Dispos. 2009 Jun;37(6):1295-304. doi: 10.1124/dmd.108.025213. Epub 2009 Feb 27.

41.

Novel microtubule polymerization inhibitor with potent antiproliferative and antitumor activity.

Arora S, Wang XI, Keenan SM, Andaya C, Zhang Q, Peng Y, Welsh WJ.

Cancer Res. 2009 Mar 1;69(5):1910-5. doi: 10.1158/0008-5472.CAN-08-0877. Epub 2009 Feb 17.

42.

Hybrid scoring and classification approaches to predict human pregnane X receptor activators.

Kortagere S, Chekmarev D, Welsh WJ, Ekins S.

Pharm Res. 2009 Apr;26(4):1001-11. doi: 10.1007/s11095-008-9809-7. Epub 2008 Dec 30.

43.

Computational discovery of novel low micromolar human pregnane X receptor antagonists.

Ekins S, Kholodovych V, Ai N, Sinz M, Gal J, Gera L, Welsh WJ, Bachmann K, Mani S.

Mol Pharmacol. 2008 Sep;74(3):662-72. doi: 10.1124/mol.108.049437. Epub 2008 Jun 25.

PMID:
18579710
44.

Halogenated ligands and their interactions with amino acids: implications for structure-activity and structure-toxicity relationships.

Kortagere S, Ekins S, Welsh WJ.

J Mol Graph Model. 2008 Sep;27(2):170-7. doi: 10.1016/j.jmgm.2008.04.001. Epub 2008 Apr 10.

PMID:
18524655
45.

Shape signatures: new descriptors for predicting cardiotoxicity in silico.

Chekmarev DS, Kholodovych V, Balakin KV, Ivanenkov Y, Ekins S, Welsh WJ.

Chem Res Toxicol. 2008 Jun;21(6):1304-14. doi: 10.1021/tx800063r. Epub 2008 May 8.

46.

New predictive models for blood-brain barrier permeability of drug-like molecules.

Kortagere S, Chekmarev D, Welsh WJ, Ekins S.

Pharm Res. 2008 Aug;25(8):1836-45. doi: 10.1007/s11095-008-9584-5. Epub 2008 Apr 16.

47.

Ligand specificity and evolution of liver X receptors.

Reschly EJ, Ai N, Welsh WJ, Ekins S, Hagey LR, Krasowski MD.

J Steroid Biochem Mol Biol. 2008 May;110(1-2):83-94. doi: 10.1016/j.jsbmb.2008.02.007. Epub 2008 Mar 10.

48.

Evolution of the bile salt nuclear receptor FXR in vertebrates.

Reschly EJ, Ai N, Ekins S, Welsh WJ, Hagey LR, Hofmann AF, Krasowski MD.

J Lipid Res. 2008 Jul;49(7):1577-87. doi: 10.1194/jlr.M800138-JLR200. Epub 2008 Mar 24.

49.

Prediction of Fibrinogen Adsorption for Biodegradable Polymers: Integration of Molecular Dynamics and Surrogate Modeling.

Gubskaya AV, Kholodovych V, Knight D, Kohn J, Welsh WJ.

Polymer (Guildf). 2007 Sep 10;48(19):5788-5801.

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