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Items: 49

1.

Combining traditional 2D and modern physical organic-derived descriptors to predict enhanced enantioselectivity for the key aza-Michael conjugate addition in the synthesis of Prevymis™ (letermovir).

Metsänen TT, Lexa KW, Santiago CB, Chung CK, Xu Y, Liu Z, Humphrey GR, Ruck RT, Sherer EC, Sigman MS.

Chem Sci. 2018 Jul 18;9(34):6922-6927. doi: 10.1039/c8sc02089b. eCollection 2018 Sep 14.

2.

Optical Chirality Sensing with a Stereodynamic Aluminum Biphenolate Probe.

De Los Santos ZA, Joyce LA, Sherer EC, Welch CJ, Wolf C.

J Org Chem. 2018 Jul 27. doi: 10.1021/acs.joc.8b01301. [Epub ahead of print]

PMID:
30019902
3.

Post-Synthetic Modification of Oligonucleotides via Orthogonal Amidation and Copper Catalyzed Cycloaddition Reactions.

Zewge D, Butora G, Sherer EC, Tellers DM, Sidler DR, Gouker J, Copeland G, Jadhav V, Li Z, Armstrong J, Davies IW.

Bioconjug Chem. 2018 Jun 20;29(6):1859-1865. doi: 10.1021/acs.bioconjchem.8b00298. Epub 2018 Jun 12.

PMID:
29893553
4.

Beyond optical rotation: what's left is not always right in total synthesis.

Joyce LA, Nawrat CC, Sherer EC, Biba M, Brunskill A, Martin GE, Cohen RD, Davies IW.

Chem Sci. 2017 Oct 30;9(2):415-424. doi: 10.1039/c7sc04249c. eCollection 2018 Jan 14.

5.

Computational prediction of chemical reactions: current status and outlook.

Engkvist O, Norrby PO, Selmi N, Lam YH, Peng Z, Sherer EC, Amberg W, Erhard T, Smyth LA.

Drug Discov Today. 2018 Jun;23(6):1203-1218. doi: 10.1016/j.drudis.2018.02.014. Epub 2018 Mar 3. Review.

PMID:
29510217
6.

Modeling and predicting chiral stationary phase enantioselectivity: An efficient random forest classifier using an optimally balanced training dataset and an aggregation strategy.

Piras P, Sheridan R, Sherer EC, Schafer W, Welch CJ, Roussel C.

J Sep Sci. 2018 Mar;41(6):1365-1375. doi: 10.1002/jssc.201701334. Epub 2018 Mar 2.

PMID:
29383846
7.

Absolute configuration assignment of (+)-fluralaner using vibrational circular dichroism.

Kong J, Joyce LA, Liu J, Jarrell TM, Culberson JC, Sherer EC.

Chirality. 2017 Dec;29(12):854-864. doi: 10.1002/chir.22770. Epub 2017 Oct 5.

PMID:
28981965
8.

Selective Formation of Functionalized α-Quaternary Malononitriles toward 5,5-Disubstituted Pyrrolopyrimidinones.

Whitehead A, Zhang Y, McCabe Dunn J, Sherer EC, Lam YH, Stelmach J, Sun A, Shiroda M, Orr RK, Waddell ST, Raghavan S.

Org Lett. 2017 Sep 1;19(17):4448-4451. doi: 10.1021/acs.orglett.7b01930. Epub 2017 Aug 16.

PMID:
28812897
9.

Asymmetric Formal Synthesis of the Long-Acting DPP-4 Inhibitor Omarigliptin.

Peng F, Chen Y, Chen CY, Dormer PG, Kassim A, McLaughlin M, Reamer RA, Sherer EC, Song ZJ, Tan L, Tudge MT, Wan B, Chung JYL.

J Org Chem. 2017 Sep 1;82(17):9023-9029. doi: 10.1021/acs.joc.7b01467. Epub 2017 Aug 14.

10.

Model for the Enantioselectivity of Asymmetric Intramolecular Alkylations by Bis-Quaternized Cinchona Alkaloid-Derived Catalysts.

He CQ, Simon A, Lam YH, Brunskill APJ, Yasuda N, Tan J, Hyde AM, Sherer EC, Houk KN.

J Org Chem. 2017 Aug 18;82(16):8645-8650. doi: 10.1021/acs.joc.7b01577. Epub 2017 Jul 31.

PMID:
28731701
11.

A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions.

Ji Y, Li H, Hyde AM, Chen Q, Belyk KM, Lexa KW, Yin J, Sherer EC, Williamson RT, Brunskill A, Ren S, Campeau LC, Davies IW, Ruck RT.

Chem Sci. 2017 Apr 1;8(4):2841-2851. doi: 10.1039/c6sc05472b. Epub 2017 Jan 19.

12.

The protecting-group free selective 3'-functionalization of nucleosides.

McCabe Dunn JM, Reibarkh M, Sherer EC, Orr RK, Ruck RT, Simmons B, Bellomo A.

Chem Sci. 2017 Apr 1;8(4):2804-2810. doi: 10.1039/c6sc05081f. Epub 2017 Jan 18.

13.

A multifunctional catalyst that stereoselectively assembles prodrugs.

DiRocco DA, Ji Y, Sherer EC, Klapars A, Reibarkh M, Dropinski J, Mathew R, Maligres P, Hyde AM, Limanto J, Brunskill A, Ruck RT, Campeau LC, Davies IW.

Science. 2017 Apr 28;356(6336):426-430. doi: 10.1126/science.aam7936.

PMID:
28450641
14.

Discovery of selective, orally bioavailable, N-linked arylsulfonamide Nav1.7 inhibitors with pain efficacy in mice.

Roecker AJ, Egbertson M, Jones KLG, Gomez R, Kraus RL, Li Y, Koser AJ, Urban MO, Klein R, Clements M, Panigel J, Daley C, Wang J, Finger EN, Majercak J, Santarelli V, Gregan I, Cato M, Filzen T, Jovanovska A, Wang YH, Wang D, Joyce LA, Sherer EC, Peng X, Wang X, Sun H, Coleman PJ, Houghton AK, Layton ME.

Bioorg Med Chem Lett. 2017 May 15;27(10):2087-2093. doi: 10.1016/j.bmcl.2017.03.085. Epub 2017 Mar 30.

PMID:
28389149
15.

Sustainable Practices in Medicinal Chemistry Part 2: Green by Design.

Aliagas I, Berger R, Goldberg K, Nishimura RT, Reilly J, Richardson P, Richter D, Sherer EC, Sparling BA, Bryan MC.

J Med Chem. 2017 Jul 27;60(14):5955-5968. doi: 10.1021/acs.jmedchem.6b01837. Epub 2017 Apr 12. Review.

PMID:
28375009
16.

Microscale High-Throughput Experimentation as an Enabling Technology in Drug Discovery: Application in the Discovery of (Piperidinyl)pyridinyl-1H-benzimidazole Diacylglycerol Acyltransferase 1 Inhibitors.

Cernak T, Gesmundo NJ, Dykstra K, Yu Y, Wu Z, Shi ZC, Vachal P, Sperbeck D, He S, Murphy BA, Sonatore L, Williams S, Madeira M, Verras A, Reiter M, Lee CH, Cuff J, Sherer EC, Kuethe J, Goble S, Perrotto N, Pinto S, Shen DM, Nargund R, Balkovec J, DeVita RJ, Dreher SD.

J Med Chem. 2017 May 11;60(9):3594-3605. doi: 10.1021/acs.jmedchem.6b01543. Epub 2017 Mar 2.

PMID:
28252959
17.

Mechanistic Study of the Gas-Phase In-Source Hofmann Elimination of Doubly Quaternized Cinchona-Alkaloid Based Phase-Transfer Catalysts by (+)-Electrospray Ionization/Tandem Mass Spectrometry.

Yang RS, Sheng H, Lexa KW, Sherer EC, Zhang LK, Xiang B, Helmy R, Mao B.

J Am Soc Mass Spectrom. 2017 Mar;28(3):452-460. doi: 10.1007/s13361-016-1583-x. Epub 2017 Jan 18.

PMID:
28101849
18.

Discovery of N-[Bis(4-methoxyphenyl)methyl]-4-hydroxy-2-(pyridazin-3-yl)pyrimidine-5-carboxamide (MK-8617), an Orally Active Pan-Inhibitor of Hypoxia-Inducible Factor Prolyl Hydroxylase 1-3 (HIF PHD1-3) for the Treatment of Anemia.

Debenham JS, Madsen-Duggan C, Clements MJ, Walsh TF, Kuethe JT, Reibarkh M, Salowe SP, Sonatore LM, Hajdu R, Milligan JA, Visco DM, Zhou D, Lingham RB, Stickens D, DeMartino JA, Tong X, Wolff M, Pang J, Miller RR, Sherer EC, Hale JJ.

J Med Chem. 2016 Dec 22;59(24):11039-11049. doi: 10.1021/acs.jmedchem.6b01242. Epub 2016 Nov 30.

PMID:
28002958
19.

Discovery and Optimization of a Novel Triazole Series of GPR142 Agonists for the Treatment of Type 2 Diabetes.

Guo L, Parker DL, Zang Y, Sweis RF, Liu W, Sherer EC, Buist N, Terebetski J, Kelly T, Bugianesi R, Priest BT, Dingley KH, Li X, Mitelman S, Salituro G, Trujillo ME, Pachanski M, Kirkland M, Powles MA, Eiermann GJ, Feng Y, Shang J, Howard AD, Ujjainwalla F, Sinz CJ, Debenham JS, Edmondson SD, Nargund RP, Hagmann WK, Li D.

ACS Med Chem Lett. 2016 Oct 12;7(12):1107-1111. eCollection 2016 Dec 8.

20.

The evolution of drug design at Merck Research Laboratories.

Brown FK, Sherer EC, Johnson SA, Holloway MK, Sherborne BS.

J Comput Aided Mol Des. 2017 Mar;31(3):255-266. doi: 10.1007/s10822-016-9993-1. Epub 2016 Nov 23.

PMID:
27878643
21.

Mining Chromatographic Enantioseparation Data Using Matched Molecular Pair Analysis.

Sheridan RP, Piras P, Sherer EC, Roussel C, Pirkle WH, Welch CJ.

Molecules. 2016 Sep 29;21(10). pii: E1297.

22.

Systematic chemical modifications of single stranded siRNAs significantly improved CTNNB1 mRNA silencing.

Chang W, Pei Y, Guidry EN, Zewge D, Parish CA, Sherer EC, DiMuzio J, Zhang H, South VJ, Strapps WR, Sepp-Lorenzino L, Colletti SL, Stanton MG.

Bioorg Med Chem Lett. 2016 Sep 15;26(18):4513-4517. doi: 10.1016/j.bmcl.2016.07.064. Epub 2016 Jul 28.

PMID:
27503684
23.

Toward structure-based predictive tools for the selection of chiral stationary phases for the chromatographic separation of enantiomers.

Sheridan R, Schafer W, Piras P, Zawatzky K, Sherer EC, Roussel C, Welch CJ.

J Chromatogr A. 2016 Oct 7;1467:206-213. doi: 10.1016/j.chroma.2016.05.066. Epub 2016 May 20.

PMID:
27318509
24.

Discovery and development of benzo-[1,2,4]-triazolo-[1,4]-oxazepine GPR142 agonists for the treatment of diabetes.

Wilson JE, Kurukulasuriya R, Sinz C, Lombardo M, Bender K, Parker D, Sherer EC, Costa M, Dingley K, Li X, Mitelman S, Tong S, Bugianesi R, Ehrhardt A, Priest B, Ratliff K, Ujjainwalla F, Nargund R, Hagmann WK, Edmondson S.

Bioorg Med Chem Lett. 2016 Jun 15;26(12):2947-2951. doi: 10.1016/j.bmcl.2016.04.018.

PMID:
27240550
25.

Optimization of Novel Aza-benzimidazolone mGluR2 PAMs with Respect to LLE and PK Properties and Mitigation of CYP TDI.

Pero JE, Rossi MA, Kelly MJ 3rd, Lehman HD, Layton ME, Garbaccio RM, O'Brien JA, Magliaro BC, Uslaner JM, Huszar SL, Fillgrove KL, Tang C, Kuo Y, Joyce LA, Sherer EC, Jacobson MA.

ACS Med Chem Lett. 2016 Jan 10;7(3):312-7. doi: 10.1021/acsmedchemlett.5b00459. eCollection 2016 Mar 10.

26.

Definitive Metabolite Identification Coupled with Automated Ligand Identification System (ALIS) Technology: A Novel Approach to Uncover Structure-Activity Relationships and Guide Drug Design in a Factor IXa Inhibitor Program.

Zhang T, Liu Y, Yang X, Martin GE, Yao H, Shang J, Bugianesi RM, Ellsworth KP, Sonatore LM, Nizner P, Sherer EC, Hill SE, Knemeyer IW, Geissler WM, Dandliker PJ, Helmy R, Wood HB.

J Med Chem. 2016 Mar 10;59(5):1818-29. doi: 10.1021/acs.jmedchem.5b01293. Epub 2016 Feb 22.

PMID:
26871940
27.

Antenna Biphenols: Development of Extended Wavelength Chiroptical Reporters.

Bentley KW, Joyce LA, Sherer EC, Sheng H, Wolf C, Welch CJ.

J Org Chem. 2016 Feb 5;81(3):1185-91. doi: 10.1021/acs.joc.5b02716. Epub 2016 Jan 26.

PMID:
26756165
28.

Capture of reactive monophosphine-ligated palladium(0) intermediates by mass spectrometry.

Zheng Q, Liu Y, Chen Q, Hu M, Helmy R, Sherer EC, Welch CJ, Chen H.

J Am Chem Soc. 2015 Nov 11;137(44):14035-8. doi: 10.1021/jacs.5b08905. Epub 2015 Oct 28.

PMID:
26498505
29.

Development of a novel tricyclic class of potent and selective FIXa inhibitors.

Meng D, Andre P, Bateman TJ, Berger R, Chen YH, Desai K, Dewnani S, Ellsworth K, Feng D, Geissler WM, Guo L, Hruza A, Jian T, Li H, Metzger J, Parker DL, Reichert P, Sherer EC, Smith CJ, Sonatore LM, Tschirret-Guth R, Wu J, Xu J, Zhang T, Campeau LC, Orr R, Poirier M, McCabe-Dunn J, Araki K, Nishimura T, Sakurada I, Hirabayashi T, Wood HB.

Bioorg Med Chem Lett. 2015 Nov 15;25(22):5437-43. doi: 10.1016/j.bmcl.2015.07.078. Epub 2015 Jul 31.

PMID:
26318999
30.

Discovery of substituted (4-phenyl-1H-imidazol-2-yl)methanamine as potent somatostatin receptor 3 agonists.

Lai Z, He S, Sherer EC, Wu Z, Yu Y, Ball R, Hong Q, Yang DX, Guo L, Li D, Tuang Q, Chicchi GG, Trusca D, Tsao KL, Zhou YP, Howard AD, Nargund RP, Hagmann WK.

Bioorg Med Chem Lett. 2015 Sep 1;25(17):3520-5. doi: 10.1016/j.bmcl.2015.06.087. Epub 2015 Jul 4.

PMID:
26199120
31.

Homodecoupled 1,1- and 1,n-ADEQUATE: Pivotal NMR Experiments for the Structure Revision of Cryptospirolepine.

Saurí J, Bermel W, Buevich AV, Sherer EC, Joyce LA, Sharaf MH, Schiff PL Jr, Parella T, Williamson RT, Martin GE.

Angew Chem Int Ed Engl. 2015 Aug 24;54(35):10160-4. doi: 10.1002/anie.201502540. Epub 2015 Jul 15.

PMID:
26178441
32.

Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool.

Tyagarajan S, Lowden CT, Peng Z, Dykstra KD, Sherer EC, Krska SW.

J Chem Inf Model. 2015 Jun 22;55(6):1130-5. doi: 10.1021/acs.jcim.5b00162. Epub 2015 Jun 10.

PMID:
26017267
33.

Development of a novel class of potent and selective FIXa inhibitors.

Zhang T, Andre P, Bateman TJ, Chen YH, Desai K, Ellsworth K, Geissler WM, Guo L, Hruza A, Jian T, Meng D, Parker DL Jr, Qian X, Reichert P, Sherer EC, Shu M, Smith CJ, Sonatore LM, Tschirret-Guth R, Nolting AF, Orr R, Campeau LC, Araki K, Nishimura T, Sakurada I, Wood HB.

Bioorg Med Chem Lett. 2015 Nov 1;25(21):4945-4949. doi: 10.1016/j.bmcl.2015.04.057. Epub 2015 Apr 29.

PMID:
25978966
34.

Rapid development of two factor IXa inhibitors from hit to lead.

Parker DL Jr, Walsh S, Li B, Kim E, Sharipour A, Smith C, Chen YH, Berger R, Harper B, Zhang T, Park M, Shu M, Wu J, Xu J, Dewnani S, Sherer EC, Hruza A, Reichert P, Geissler W, Sonatore L, Ellsworth K, Balkovec J, Greenlee W, Wood HB.

Bioorg Med Chem Lett. 2015 Jun 1;25(11):2321-5. doi: 10.1016/j.bmcl.2015.04.025. Epub 2015 Apr 13.

PMID:
25937013
35.

Absolute configuration of remisporines A & B.

Sherer EC, Cheeseman JR, Williamson RT.

Org Biomol Chem. 2015 Apr 14;13(14):4169-73. doi: 10.1039/c5ob00082c. Epub 2015 Mar 4.

PMID:
25735997
36.

Modeling a crowdsourced definition of molecular complexity.

Sheridan RP, Zorn N, Sherer EC, Campeau LC, Chang CZ, Cumming J, Maddess ML, Nantermet PG, Sinz CJ, O'Shea PD.

J Chem Inf Model. 2014 Jun 23;54(6):1604-16. doi: 10.1021/ci5001778. Epub 2014 May 20.

PMID:
24802889
37.

Systematic approach to conformational sampling for assigning absolute configuration using vibrational circular dichroism.

Sherer EC, Lee CH, Shpungin J, Cuff JF, Da C, Ball R, Bach R, Crespo A, Gong X, Welch CJ.

J Med Chem. 2014 Jan 23;57(2):477-94. doi: 10.1021/jm401600u. Epub 2014 Jan 2.

PMID:
24383452
38.

Chromatographic separation and assignment of absolute configuration of hydroxywarfarin isomers.

Regalado EL, Sherer EC, Green MD, Hendersonl DW, Thomas Williamson R, Joyce LA, Welch CJ.

Chirality. 2014 Feb;26(2):95-101. doi: 10.1002/chir.22274. Epub 2013 Dec 13.

PMID:
24339228
39.

QSAR Prediction of Passive Permeability in the LLC-PK1 Cell Line: Trends in Molecular Properties and Cross-Prediction of Caco-2 Permeabilities.

Sherer EC, Verras A, Madeira M, Hagmann WK, Sheridan RP, Roberts D, Bleasby K, Cornell WD.

Mol Inform. 2012 Apr;31(3-4):231-45. doi: 10.1002/minf.201100157. Epub 2012 Mar 12.

PMID:
27477094
40.

1,3,8-Triazaspiro[4.5]decane-2,4-diones as efficacious pan-inhibitors of hypoxia-inducible factor prolyl hydroxylase 1-3 (HIF PHD1-3) for the treatment of anemia.

Vachal P, Miao S, Pierce JM, Guiadeen D, Colandrea VJ, Wyvratt MJ, Salowe SP, Sonatore LM, Milligan JA, Hajdu R, Gollapudi A, Keohane CA, Lingham RB, Mandala SM, DeMartino JA, Tong X, Wolff M, Steinhuebel D, Kieczykowski GR, Fleitz FJ, Chapman K, Athanasopoulos J, Adam G, Akyuz CD, Jena DK, Lusen JW, Meng J, Stein BD, Xia L, Sherer EC, Hale JJ.

J Med Chem. 2012 Apr 12;55(7):2945-59. doi: 10.1021/jm201542d. Epub 2012 Feb 27.

PMID:
22364528
41.

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.

Sherer EC, Kirschner KN, Pickard FC 4th, Rein C, Feldgus S, Shields GC.

J Phys Chem B. 2008 Dec 25;112(51):16917-34. doi: 10.1021/jp807341t.

42.

Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies.

Kabelác M, Valdes H, Sherer EC, Cramer CJ, Hobza P.

Phys Chem Chem Phys. 2007 Sep 28;9(36):5000-8. Epub 2007 Jul 9.

PMID:
17851596
43.

DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo.

Kabelác M, Sherer EC, Cramer CJ, Hobza P.

Chemistry. 2007;13(7):2067-77.

PMID:
17146828
44.

A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs.

Giese TJ, Sherer EC, Cramer CJ, York DM.

J Chem Theory Comput. 2005 Nov;1(6):1275-85. doi: 10.1021/ct050102l.

PMID:
26631671
45.

Macrolide resistance from the ribosome perspective.

Franceschi F, Kanyo Z, Sherer EC, Sutcliffe J.

Curr Drug Targets Infect Disord. 2004 Sep;4(3):177-91. Review.

PMID:
15379729
46.

Fast approximate methods for calculating nucleic acid base pair interaction energies.

Sherer EC, York DM, Cramer CJ.

J Comput Chem. 2003 Jan 15;24(1):57-67.

PMID:
12483675
47.

Electronic structure and bonding in hexacoordinate silyl-palladium complexes.

Sherer EC, Kinsinger CR, Kormos BL, Thompson JD, Cramer CJ.

Angew Chem Int Ed Engl. 2002 Jun 3;41(11):1953-6. No abstract available.

PMID:
19750644
48.

Biradical and zwitterionic cyclizations of oxy-substituted enyne-allenes.

Cramer CJ, Kormos BL, Seierstad M, Sherer EC, Winget P.

Org Lett. 2001 Jun 14;3(12):1881-4.

PMID:
11405735
49.

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