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Items: 46

1.

Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR Models.

Zakharov AV, Zhao T, Nguyen DT, Peryea T, Sheils T, Yasgar A, Huang R, Southall N, Simeonov A.

J Chem Inf Model. 2019 Oct 25. doi: 10.1021/acs.jcim.9b00526. [Epub ahead of print]

PMID:
31584270
2.

Canvass: A Crowd-Sourced, Natural-Product Screening Library for Exploring Biological Space.

Kearney SE, Zahoránszky-Kőhalmi G, Brimacombe KR, Henderson MJ, Lynch C, Zhao T, Wan KK, Itkin Z, Dillon C, Shen M, Cheff DM, Lee TD, Bougie D, Cheng K, Coussens NP, Dorjsuren D, Eastman RT, Huang R, Iannotti MJ, Karavadhi S, Klumpp-Thomas C, Roth JS, Sakamuru S, Sun W, Titus SA, Yasgar A, Zhang YQ, Zhao J, Andrade RB, Brown MK, Burns NZ, Cha JK, Mevers EE, Clardy J, Clement JA, Crooks PA, Cuny GD, Ganor J, Moreno J, Morrill LA, Picazo E, Susick RB, Garg NK, Goess BC, Grossman RB, Hughes CC, Johnston JN, Joullie MM, Kinghorn AD, Kingston DGI, Krische MJ, Kwon O, Maimone TJ, Majumdar S, Maloney KN, Mohamed E, Murphy BT, Nagorny P, Olson DE, Overman LE, Brown LE, Snyder JK, Porco JA Jr, Rivas F, Ross SA, Sarpong R, Sharma I, Shaw JT, Xu Z, Shen B, Shi W, Stephenson CRJ, Verano AL, Tan DS, Tang Y, Taylor RE, Thomson RJ, Vosburg DA, Wu J, Wuest WM, Zakarian A, Zhang Y, Ren T, Zuo Z, Inglese J, Michael S, Simeonov A, Zheng W, Shinn P, Jadhav A, Boxer MB, Hall MD, Xia M, Guha R, Rohde JM.

ACS Cent Sci. 2018 Dec 26;4(12):1727-1741. doi: 10.1021/acscentsci.8b00747. Epub 2018 Dec 5.

3.

Testing for drug-human serum albumin binding using fluorescent probes and other methods.

Ronzetti M, Baljinnyam B, Yasgar A, Simeonov A.

Expert Opin Drug Discov. 2018 Nov;13(11):1005-1014. doi: 10.1080/17460441.2018.1534824. Epub 2018 Oct 15. Review.

PMID:
30320522
4.

Discovery of Orally Bioavailable, Quinoline-Based Aldehyde Dehydrogenase 1A1 (ALDH1A1) Inhibitors with Potent Cellular Activity.

Yang SM, Martinez NJ, Yasgar A, Danchik C, Johansson C, Wang Y, Baljinnyam B, Wang AQ, Xu X, Shah P, Cheff D, Wang XS, Roth J, Lal-Nag M, Dunford JE, Oppermann U, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ.

J Med Chem. 2018 Jun 14;61(11):4883-4903. doi: 10.1021/acs.jmedchem.8b00270. Epub 2018 May 31.

5.

Correction: A High-Content Assay Enables the Automated Screening and Identification of Small Molecules with Specific ALDH1A1-Inhibitory Activity.

Yasgar A, Titus SA, Wang Y, Danchik C, Yang SM, Vasiliou V, Jadhav A, Maloney DJ, Simeonov A, Martinez NJ.

PLoS One. 2018 May 15;13(5):e0197292. doi: 10.1371/journal.pone.0197292. eCollection 2018.

6.

Discovery and optimization of piperazine-1-thiourea-based human phosphoglycerate dehydrogenase inhibitors.

Rohde JM, Brimacombe KR, Liu L, Pacold ME, Yasgar A, Cheff DM, Lee TD, Rai G, Baljinnyam B, Li Z, Simeonov A, Hall MD, Shen M, Sabatini DM, Boxer MB.

Bioorg Med Chem. 2018 May 1;26(8):1727-1739. doi: 10.1016/j.bmc.2018.02.016. Epub 2018 Feb 27.

7.

Quantitative high-throughput screening identifies cytoprotective molecules that enhance SUMO conjugation via the inhibition of SUMO-specific protease (SENP)2.

Bernstock JD, Ye D, Smith JA, Lee YJ, Gessler FA, Yasgar A, Kouznetsova J, Jadhav A, Wang Z, Pluchino S, Zheng W, Simeonov A, Hallenbeck JM, Yang W.

FASEB J. 2018 Mar;32(3):1677-1691. doi: 10.1096/fj.201700711R. Epub 2018 Jan 3.

8.

Parallel Chemistry Approach to Identify Novel Nuclear Receptor Ligands Based on the GW0742 Scaffold.

Teske KA, Rai G, Nandhikonda P, Sidhu PS, Feleke B, Simeonov A, Yasgar A, Jadhav A, Maloney DJ, Arnold LA.

ACS Comb Sci. 2017 Oct 9;19(10):646-656. doi: 10.1021/acscombsci.7b00066. Epub 2017 Sep 5.

9.

A High-Content Assay Enables the Automated Screening and Identification of Small Molecules with Specific ALDH1A1-Inhibitory Activity.

Yasgar A, Titus SA, Wang Y, Danchik C, Yang SM, Vasiliou V, Jadhav A, Maloney DJ, Simeonov A, Martinez NJ.

PLoS One. 2017 Jan 27;12(1):e0170937. doi: 10.1371/journal.pone.0170937. eCollection 2017. Erratum in: PLoS One. 2018 May 15;13(5):e0197292.

10.

Correction: A High-Throughput Screen Identifies 2,9-Diazaspiro[5.5]Undecanes as Inducers of the Endoplasmic Reticulum Stress Response with Cytotoxic Activity in 3D Glioma Cell Models.

Martinez NJ, Rai G, Yasgar A, Lea WA, Sun H, Wang Y, Luci DK, Yang SM, Nishihara K, Takeda S, Mohiuddin, Earnshaw I, Okada T, Mori K, Wilson K, Riggins GJ, Xia M, Grimaldi M, Jadhav A, Maloney DJ, Simeonov A.

PLoS One. 2016 Nov 8;11(11):e0166506. doi: 10.1371/journal.pone.0166506. eCollection 2016.

11.

A High-Throughput Screen Identifies 2,9-Diazaspiro[5.5]Undecanes as Inducers of the Endoplasmic Reticulum Stress Response with Cytotoxic Activity in 3D Glioma Cell Models.

Martinez NJ, Rai G, Yasgar A, Lea WA, Sun H, Wang Y, Luci DK, Yang SM, Nishihara K, Takeda S, Sagor M, Earnshaw I, Okada T, Mori K, Wilson K, Riggins GJ, Xia M, Grimaldi M, Jadhav A, Maloney DJ, Simeonov A.

PLoS One. 2016 Aug 29;11(8):e0161486. doi: 10.1371/journal.pone.0161486. eCollection 2016. Erratum in: PLoS One. 2016 Nov 8;11(11):e0166506.

12.

Corrigendum: A PHGDH inhibitor reveals coordination of serine synthesis and one-carbon unit fate.

Pacold ME, Brimacombe KR, Chan SH, Rohde JM, Lewis CA, Swier LJ, Possemato R, Chen WW, Sullivan LB, Fiske BP, Cho S, Freinkman E, Birsoy K, Abu MR, Shaul YD, Liu CM, Zhou M, Koh MJ, Chung H, Davidson SM, Luengo A, Wang AQ, Xu X, Yasgar A, Liu L, Rai G, Westover KD, Heiden MG, Shen M, Gray NS, Boxer MB, Sabatini DM.

Nat Chem Biol. 2016 Jul 19;12(8):656. doi: 10.1038/nchembio0816-656. No abstract available.

PMID:
27434767
13.

Selective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.

Kasbekar M, Fischer G, Mott BT, Yasgar A, Hyvönen M, Boshoff HI, Abell C, Barry CE 3rd, Thomas CJ.

Proc Natl Acad Sci U S A. 2016 Jul 5;113(27):7503-8. doi: 10.1073/pnas.1600630113. Epub 2016 Jun 20.

14.

AlphaScreen-Based Assays: Ultra-High-Throughput Screening for Small-Molecule Inhibitors of Challenging Enzymes and Protein-Protein Interactions.

Yasgar A, Jadhav A, Simeonov A, Coussens NP.

Methods Mol Biol. 2016;1439:77-98. doi: 10.1007/978-1-4939-3673-1_5.

15.

Biochemical and Cellular Characterization and Inhibitor Discovery of Pseudomonas aeruginosa 15-Lipoxygenase.

Deschamps JD, Ogunsola AF, Jameson JB 2nd, Yasgar A, Flitter BA, Freedman CJ, Melvin JA, Nguyen JV, Maloney DJ, Jadhav A, Simeonov A, Bomberger JM, Holman TR.

Biochemistry. 2016 Jun 14;55(23):3329-40. doi: 10.1021/acs.biochem.6b00338. Epub 2016 Jun 3.

PMID:
27226387
16.

Fluorescence polarization assays in high-throughput screening and drug discovery: a review.

Hall MD, Yasgar A, Peryea T, Braisted JC, Jadhav A, Simeonov A, Coussens NP.

Methods Appl Fluoresc. 2016 Apr 28;4(2):022001. doi: 10.1088/2050-6120/4/2/022001.

17.

A PHGDH inhibitor reveals coordination of serine synthesis and one-carbon unit fate.

Pacold ME, Brimacombe KR, Chan SH, Rohde JM, Lewis CA, Swier LJ, Possemato R, Chen WW, Sullivan LB, Fiske BP, Cho S, Freinkman E, Birsoy K, Abu-Remaileh M, Shaul YD, Liu CM, Zhou M, Koh MJ, Chung H, Davidson SM, Luengo A, Wang AQ, Xu X, Yasgar A, Liu L, Rai G, Westover KD, Vander Heiden MG, Shen M, Gray NS, Boxer MB, Sabatini DM.

Nat Chem Biol. 2016 Jun;12(6):452-8. doi: 10.1038/nchembio.2070. Epub 2016 Apr 25. Erratum in: Nat Chem Biol. 2016 Jul 19;12 (8):656.

18.

Discovery of NCT-501, a Potent and Selective Theophylline-Based Inhibitor of Aldehyde Dehydrogenase 1A1 (ALDH1A1).

Yang SM, Yasgar A, Miller B, Lal-Nag M, Brimacombe K, Hu X, Sun H, Wang A, Xu X, Nguyen K, Oppermann U, Ferrer M, Vasiliou V, Simeonov A, Jadhav A, Maloney DJ.

J Med Chem. 2015 Aug 13;58(15):5967-78. doi: 10.1021/acs.jmedchem.5b00577. Epub 2015 Jul 24.

19.

Discovery of two small molecule inhibitors, ML387 and ML388, of human NAD+-dependent 15-hydroxyprostaglandin dehydrogenase.

Duveau DY, Yasgar A, Hu X, Kouznetsova J, Brimacombe KR, Kerns EH, Mathews L, Zhang X, Sun H, Ferrer M, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.

Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-.
2013 Dec 15 [updated 2015 Feb 11].

20.

Discovery of ML355, a Potent and Selective Inhibitor of Human 12-Lipoxygenase.

Luci D, Jameson JB II, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Schultz L, Holinstat M, Nadler J, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.

Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-.
2013 Apr 12 [updated 2014 Sep 18].

21.

Current approaches for the discovery of drugs that deter substance and drug abuse.

Yasgar A, Simeonov A.

Expert Opin Drug Discov. 2014 Nov;9(11):1319-31. doi: 10.1517/17460441.2014.956721. Epub 2014 Sep 24. Review.

22.

Potent and selective inhibitors of human reticulocyte 12/15-lipoxygenase as anti-stroke therapies.

Rai G, Joshi N, Jung JE, Liu Y, Schultz L, Yasgar A, Perry S, Diaz G, Zhang Q, Kenyon V, Jadhav A, Simeonov A, Lo EH, van Leyen K, Maloney DJ, Holman TR.

J Med Chem. 2014 May 22;57(10):4035-48. doi: 10.1021/jm401915r. Epub 2014 May 13.

23.

Discovery of ML351, a Potent and Selective Inhibitor of Human 15-Lipoxygenase-1.

Rai G, Joshi N, Perry S, Yasgar A, Schultz L, Jung JE, Liu Y, Terasaki Y, Diaz G, Kenyon V, Jadhav A, Simeonov A, van Leyen K, Holman TR, Maloney DJ.

Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-.
2013 Apr 15 [updated 2014 Jan 13].

24.

High-throughput combinatorial screening identifies drugs that cooperate with ibrutinib to kill activated B-cell-like diffuse large B-cell lymphoma cells.

Mathews Griner LA, Guha R, Shinn P, Young RM, Keller JM, Liu D, Goldlust IS, Yasgar A, McKnight C, Boxer MB, Duveau DY, Jiang JK, Michael S, Mierzwa T, Huang W, Walsh MJ, Mott BT, Patel P, Leister W, Maloney DJ, Leclair CA, Rai G, Jadhav A, Peyser BD, Austin CP, Martin SE, Simeonov A, Ferrer M, Staudt LM, Thomas CJ.

Proc Natl Acad Sci U S A. 2014 Feb 11;111(6):2349-54. doi: 10.1073/pnas.1311846111. Epub 2014 Jan 27.

25.

4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide (ML267), a potent inhibitor of bacterial phosphopantetheinyl transferase that attenuates secondary metabolism and thwarts bacterial growth.

Foley TL, Rai G, Yasgar A, Daniel T, Baker HL, Attene-Ramos M, Kosa NM, Leister W, Burkart MD, Jadhav A, Simeonov A, Maloney DJ.

J Med Chem. 2014 Feb 13;57(3):1063-78. doi: 10.1021/jm401752p. Epub 2014 Jan 22.

26.

Synthesis and structure-activity relationship studies of 4-((2-hydroxy-3-methoxybenzyl)amino)benzenesulfonamide derivatives as potent and selective inhibitors of 12-lipoxygenase.

Luci DK, Jameson JB 2nd, Yasgar A, Diaz G, Joshi N, Kantz A, Markham K, Perry S, Kuhn N, Yeung J, Kerns EH, Schultz L, Holinstat M, Nadler JL, Taylor-Fishwick DA, Jadhav A, Simeonov A, Holman TR, Maloney DJ.

J Med Chem. 2014 Jan 23;57(2):495-506. doi: 10.1021/jm4016476. Epub 2014 Jan 6.

27.

A fluorescence-based high throughput assay for the determination of small molecule-human serum albumin protein binding.

McCallum MM, Pawlak AJ, Shadrick WR, Simeonov A, Jadhav A, Yasgar A, Maloney DJ, Arnold LA.

Anal Bioanal Chem. 2014 Mar;406(7):1867-75. doi: 10.1007/s00216-013-7560-3. Epub 2014 Jan 5.

28.

Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors.

Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.

Bioorg Med Chem Lett. 2014 Jan 15;24(2):630-5. doi: 10.1016/j.bmcl.2013.11.081. Epub 2013 Dec 4.

29.

Discovery of ML 267 as a Novel Inhibitor of Pathogenic Sfp phosphopantetheinyl transferase (PPTase).

Foley TL, Rai G, Yasgar A, Attene-Ramos MS, Burkart MD, Simeonov A, Jadhav A, Maloney DJ.

Probe Reports from the NIH Molecular Libraries Program [Internet]. Bethesda (MD): National Center for Biotechnology Information (US); 2010-.
2012 Mar 21 [updated 2013 Sep 3].

30.

Disrupting malaria parasite AMA1-RON2 interaction with a small molecule prevents erythrocyte invasion.

Srinivasan P, Yasgar A, Luci DK, Beatty WL, Hu X, Andersen J, Narum DL, Moch JK, Sun H, Haynes JD, Maloney DJ, Jadhav A, Simeonov A, Miller LH.

Nat Commun. 2013;4:2261. doi: 10.1038/ncomms3261.

31.

Peroxisome proliferation-activated receptor δ agonist GW0742 interacts weakly with multiple nuclear receptors, including the vitamin D receptor.

Nandhikonda P, Yasgar A, Baranowski AM, Sidhu PS, McCallum MM, Pawlak AJ, Teske K, Feleke B, Yuan NY, Kevin C, Bikle DD, Ayers SD, Webb P, Rai G, Simeonov A, Jadhav A, Maloney D, Arnold LA.

Biochemistry. 2013 Jun 18;52(24):4193-203. doi: 10.1021/bi400321p. Epub 2013 Jun 10.

32.

High-throughput identification of promiscuous inhibitors from screening libraries with the use of a thiol-containing fluorescent probe.

McCallum MM, Nandhikonda P, Temmer JJ, Eyermann C, Simeonov A, Jadhav A, Yasgar A, Maloney D, Arnold AL.

J Biomol Screen. 2013 Jul;18(6):705-13. doi: 10.1177/1087057113476090. Epub 2013 Feb 27.

33.

High-throughput 1,536-well fluorescence polarization assays for α(1)-acid glycoprotein and human serum albumin binding.

Yasgar A, Furdas SD, Maloney DJ, Jadhav A, Jung M, Simeonov A.

PLoS One. 2012;7(9):e45594. doi: 10.1371/journal.pone.0045594. Epub 2012 Sep 20.

34.

The NCGC pharmaceutical collection: a comprehensive resource of clinically approved drugs enabling repurposing and chemical genomics.

Huang R, Southall N, Wang Y, Yasgar A, Shinn P, Jadhav A, Nguyen DT, Austin CP.

Sci Transl Med. 2011 Apr 27;3(80):80ps16. doi: 10.1126/scitranslmed.3001862.

35.

Preparation of FRET reporters to support chemical probe development.

Foley TL, Yasgar A, Garcia CJ, Jadhav A, Simeonov A, Burkart MD.

Org Biomol Chem. 2010 Oct 21;8(20):4601-6. doi: 10.1039/c0ob00322k. Epub 2010 Aug 20.

36.

A strategy to discover inhibitors of Bacillus subtilis surfactin-type phosphopantetheinyl transferase.

Yasgar A, Foley TL, Jadhav A, Inglese J, Burkart MD, Simeonov A.

Mol Biosyst. 2010 Feb;6(2):365-75. doi: 10.1039/b913291k. Epub 2009 Oct 13.

37.

A high-throughput 1,536-well luminescence assay for glutathione S-transferase activity.

Yasgar A, Shultz J, Zhou W, Wang H, Huang F, Murphy N, Abel EL, DiGiovanni J, Inglese J, Simeonov A.

Assay Drug Dev Technol. 2010 Apr;8(2):200-11. doi: 10.1089/adt.2009.0248.

38.

A high throughput fluorescence polarization assay for inhibitors of the GoLoco motif/G-alpha interaction.

Kimple AJ, Yasgar A, Hughes M, Jadhav A, Willard FS, Muller RE, Austin CP, Inglese J, Ibeanu GC, Siderovski DP, Simeonov A.

Comb Chem High Throughput Screen. 2008 Jun;11(5):396-409.

39.

Compound Management for Quantitative High-Throughput Screening.

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

JALA Charlottesv Va. 2008 Apr;13(2):79-89.

40.

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 CJ, Inglese J, Gershengorn MC, Austin CP.

J Biomol Screen. 2008 Feb;13(2):120-7. doi: 10.1177/1087057107313786. Epub 2008 Jan 23.

41.

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

Simeonov A, Yasgar A, Jadhav A, Lokesh GL, Klumpp C, Michael S, Austin CP, Natarajan A, Inglese J.

Anal Biochem. 2008 Apr 1;375(1):60-70. Epub 2007 Dec 5.

42.

Evaluation of micro-parallel liquid chromatography as a method for HTS-coupled actives verification.

Simeonov A, Yasgar A, Klumpp C, Zheng W, Shafqat N, Oppermann U, Austin CP, Inglese J.

Assay Drug Dev Technol. 2007 Dec;5(6):815-24.

PMID:
18078381
43.

Fluorescent protein-based cellular assays analyzed by laser-scanning microplate cytometry in 1536-well plate format.

Auld DS, Johnson RL, Zhang YQ, Veith H, Jadhav A, Yasgar A, Simeonov A, Zheng W, Martinez ED, Westwick JK, Austin CP, Inglese J.

Methods Enzymol. 2006;414:566-89.

PMID:
17110211
44.

Quantitative high-throughput screening: a titration-based approach that efficiently identifies biological activities in large chemical libraries.

Inglese J, Auld DS, Jadhav A, Johnson RL, Simeonov A, Yasgar A, Zheng W, Austin CP.

Proc Natl Acad Sci U S A. 2006 Aug 1;103(31):11473-8. Epub 2006 Jul 24.

45.

Electrical alternans and hemodynamics in the anesthetized guinea pig can discriminate the cardiac safety of antidepressants.

Fossa AA, Gorczyca W, Wisialowski T, Yasgar A, Wang E, Crimin K, Volberg W, Zhou J.

J Pharmacol Toxicol Methods. 2007 Jan-Feb;55(1):78-85. Epub 2006 Apr 25.

PMID:
16678449
46.

The impact of P-glycoprotein on the disposition of drugs targeted for indications of the central nervous system: evaluation using the MDR1A/1B knockout mouse model.

Doran A, Obach RS, Smith BJ, Hosea NA, Becker S, Callegari E, Chen C, Chen X, Choo E, Cianfrogna J, Cox LM, Gibbs JP, Gibbs MA, Hatch H, Hop CE, Kasman IN, Laperle J, Liu J, Liu X, Logman M, Maclin D, Nedza FM, Nelson F, Olson E, Rahematpura S, Raunig D, Rogers S, Schmidt K, Spracklin DK, Szewc M, Troutman M, Tseng E, Tu M, Van Deusen JW, Venkatakrishnan K, Walens G, Wang EQ, Wong D, Yasgar AS, Zhang C.

Drug Metab Dispos. 2005 Jan;33(1):165-74. Epub 2004 Oct 22.

PMID:
15502009

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