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Items: 1 to 20 of 44

1.

Absence of GP130 cytokine receptor signaling causes extended Stüve-Wiedemann syndrome.

Chen YH, Grigelioniene G, Newton PT, Gullander J, Elfving M, Hammarsjö A, Batkovskyte D, Alsaif HS, Kurdi WIY, Abdulwahab F, Shanmugasundaram V, Devey L, Bacrot S, Brodszki J, Huber C, Hamel B, Gisselsson D, Papadogiannakis N, Jedrycha K, Gürtl-Lackner B, Chagin AS, Nishimura G, Aschenbrenner D, Alkuraya FS, Laurence A, Cormier-Daire V, Uhlig HH.

J Exp Med. 2020 Mar 2;217(3). pii: e20191306. doi: 10.1084/jem.20191306.

PMID:
31914175
2.

Machine Learning for Prioritization of Thermostabilizing Mutations for G-Protein Coupled Receptors.

Muk S, Ghosh S, Achuthan S, Chen X, Yao X, Sandhu M, Griffor MC, Fennell KF, Che Y, Shanmugasundaram V, Qiu X, Tate CG, Vaidehi N.

Biophys J. 2019 Dec 3;117(11):2228-2239. doi: 10.1016/j.bpj.2019.10.023. Epub 2019 Oct 24.

PMID:
31703801
3.

A review of transcranial electrical stimulation methods in stroke rehabilitation.

Solomons CD, Shanmugasundaram V.

Neurol India. 2019 Mar-Apr;67(2):417-423. doi: 10.4103/0028-3886.258057. Review.

4.

Cyclic Peptide Design Guided by Residual Dipolar Couplings, J-Couplings, and Intramolecular Hydrogen Bond Analysis.

Farley KA, Che Y, Navarro-Vázquez A, Limberakis C, Anderson D, Yan J, Shapiro M, Shanmugasundaram V, Gil RR.

J Org Chem. 2019 Apr 19;84(8):4803-4813. doi: 10.1021/acs.joc.8b02811. Epub 2019 Jan 15.

PMID:
30605335
5.

TRPA1 ankyrin repeat six interacts with a small molecule inhibitor chemotype.

Tseng WC, Pryde DC, Yoger KE, Padilla KM, Antonio BM, Han S, Shanmugasundaram V, Gerlach AC.

Proc Natl Acad Sci U S A. 2018 Nov 27;115(48):12301-12306. doi: 10.1073/pnas.1808142115. Epub 2018 Nov 14.

6.

Delineating the role of cooperativity in the design of potent PROTACs for BTK.

Zorba A, Nguyen C, Xu Y, Starr J, Borzilleri K, Smith J, Zhu H, Farley KA, Ding W, Schiemer J, Feng X, Chang JS, Uccello DP, Young JA, Garcia-Irrizary CN, Czabaniuk L, Schuff B, Oliver R, Montgomery J, Hayward MM, Coe J, Chen J, Niosi M, Luthra S, Shah JC, El-Kattan A, Qiu X, West GM, Noe MC, Shanmugasundaram V, Gilbert AM, Brown MF, Calabrese MF.

Proc Natl Acad Sci U S A. 2018 Jul 31;115(31):E7285-E7292. doi: 10.1073/pnas.1803662115. Epub 2018 Jul 16.

7.

Inducing protein-protein interactions with molecular glues.

Che Y, Gilbert AM, Shanmugasundaram V, Noe MC.

Bioorg Med Chem Lett. 2018 Aug 15;28(15):2585-2592. doi: 10.1016/j.bmcl.2018.04.046. Epub 2018 Apr 19. Review.

PMID:
29980357
8.

Novel Methods for Prioritizing "Close-In" Analogs from Structure-Activity Relationship Matrices.

Zhang L, Johnson K, Starr J, Milbank J, Kuhn AM, Poss C, Stanton RV, Shanmugasundaram V.

J Chem Inf Model. 2017 Jul 24;57(7):1667-1676. doi: 10.1021/acs.jcim.7b00055. Epub 2017 Jul 13.

PMID:
28657313
9.

Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter.

Harrigan MP, McKiernan KA, Shanmugasundaram V, Denny RA, Pande VS.

Sci Rep. 2017 Apr 4;7(1):632. doi: 10.1038/s41598-017-00256-y.

10.

Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation.

Wan S, Bhati AP, Skerratt S, Omoto K, Shanmugasundaram V, Bagal SK, Coveney PV.

J Chem Inf Model. 2017 Apr 24;57(4):897-909. doi: 10.1021/acs.jcim.6b00780. Epub 2017 Apr 4.

11.

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.

Sherborne B, Shanmugasundaram V, Cheng AC, Christ CD, DesJarlais RL, Duca JS, Lewis RA, Loughney DA, Manas ES, McGaughey GB, Peishoff CE, van Vlijmen H.

J Comput Aided Mol Des. 2016 Dec;30(12):1139-1141. doi: 10.1007/s10822-016-9996-y. Epub 2016 Dec 24.

PMID:
28013427
12.

Molecular Basis for Inhibition of the Na+/Citrate Transporter NaCT (SLC13A5) by Dicarboxylate Inhibitors.

Pajor AM, de Oliveira CA, Song K, Huard K, Shanmugasundaram V, Erion DM.

Mol Pharmacol. 2016 Dec;90(6):755-765. Epub 2016 Sep 28.

PMID:
27683012
13.

Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism.

Ahn K, Boehm M, Brown MF, Calloway J, Che Y, Chen J, Fennell KF, Geoghegan KF, Gilbert AM, Gutierrez JA, Kalgutkar AS, Lanba A, Limberakis C, Magee TV, O'Doherty I, Oliver R, Pabst B, Pandit J, Parris K, Pfefferkorn JA, Rolph TP, Patel R, Schuff B, Shanmugasundaram V, Starr JT, Varghese AH, Vera NB, Vernochet C, Yan J.

ACS Chem Biol. 2016 Sep 16;11(9):2529-40. doi: 10.1021/acschembio.6b00266. Epub 2016 Jul 19.

PMID:
27391855
14.

Discovery of a Highly Selective Glycogen Synthase Kinase-3 Inhibitor (PF-04802367) That Modulates Tau Phosphorylation in the Brain: Translation for PET Neuroimaging.

Liang SH, Chen JM, Normandin MD, Chang JS, Chang GC, Taylor CK, Trapa P, Plummer MS, Para KS, Conn EL, Lopresti-Morrow L, Lanyon LF, Cook JM, Richter KE, Nolan CE, Schachter JB, Janat F, Che Y, Shanmugasundaram V, Lefker BA, Enerson BE, Livni E, Wang L, Guehl NJ, Patnaik D, Wagner FF, Perlis R, Holson EB, Haggarty SJ, El Fakhri G, Kurumbail RG, Vasdev N.

Angew Chem Int Ed Engl. 2016 Aug 8;55(33):9601-5. doi: 10.1002/anie.201603797. Epub 2016 Jun 29.

15.

Monitoring the Progression of Structure-Activity Relationship Information during Lead Optimization.

Shanmugasundaram V, Zhang L, Kayastha S, de la Vega de León A, Dimova D, Bajorath J.

J Med Chem. 2016 May 12;59(9):4235-44. doi: 10.1021/acs.jmedchem.5b01428. Epub 2015 Nov 16.

PMID:
26569348
16.

Chemical and computational methods for the characterization of covalent reactive groups for the prospective design of irreversible inhibitors.

Flanagan ME, Abramite JA, Anderson DP, Aulabaugh A, Dahal UP, Gilbert AM, Li C, Montgomery J, Oppenheimer SR, Ryder T, Schuff BP, Uccello DP, Walker GS, Wu Y, Brown MF, Chen JM, Hayward MM, Noe MC, Obach RS, Philippe L, Shanmugasundaram V, Shapiro MJ, Starr J, Stroh J, Che Y.

J Med Chem. 2014 Dec 11;57(23):10072-9. doi: 10.1021/jm501412a. Epub 2014 Nov 26.

PMID:
25375838
17.

Multiparameter optimization in CNS drug discovery: design of pyrimido[4,5-d]azepines as potent 5-hydroxytryptamine 2C (5-HT₂C) receptor agonists with exquisite functional selectivity over 5-HT₂A and 5-HT₂B receptors.

Storer RI, Brennan PE, Brown AD, Bungay PJ, Conlon KM, Corbett MS, DePianta RP, Fish PV, Heifetz A, Ho DK, Jessiman AS, McMurray G, de Oliveira CA, Roberts LR, Root JA, Shanmugasundaram V, Shapiro MJ, Skerten M, Westbrook D, Wheeler S, Whitlock GA, Wright J.

J Med Chem. 2014 Jun 26;57(12):5258-69. doi: 10.1021/jm5003292. Epub 2014 Jun 17.

PMID:
24878222
18.

Siderophore receptor-mediated uptake of lactivicin analogues in gram-negative bacteria.

Starr J, Brown MF, Aschenbrenner L, Caspers N, Che Y, Gerstenberger BS, Huband M, Knafels JD, Lemmon MM, Li C, McCurdy SP, McElroy E, Rauckhorst MR, Tomaras AP, Young JA, Zaniewski RP, Shanmugasundaram V, Han S.

J Med Chem. 2014 May 8;57(9):3845-55. doi: 10.1021/jm500219c. Epub 2014 Apr 21.

PMID:
24694215
19.

Neighborhood-based prediction of novel active compounds from SAR matrices.

Gupta-Ostermann D, Shanmugasundaram V, Bajorath J.

J Chem Inf Model. 2014 Mar 24;54(3):801-9. doi: 10.1021/ci5000483. Epub 2014 Mar 12.

PMID:
24593807
20.

Pyridone-conjugated monobactam antibiotics with gram-negative activity.

Brown MF, Mitton-Fry MJ, Arcari JT, Barham R, Casavant J, Gerstenberger BS, Han S, Hardink JR, Harris TM, Hoang T, Huband MD, Lall MS, Lemmon MM, Li C, Lin J, McCurdy SP, McElroy E, McPherson C, Marr ES, Mueller JP, Mullins L, Nikitenko AA, Noe MC, Penzien J, Plummer MS, Schuff BP, Shanmugasundaram V, Starr JT, Sun J, Tomaras A, Young JA, Zaniewski RP.

J Med Chem. 2013 Jul 11;56(13):5541-52. doi: 10.1021/jm400560z. Epub 2013 Jun 27.

PMID:
23755848

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