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Items: 1 to 50 of 440

1.

Defining Structure-Functional Selectivity Relationships (SFSR) for a Class of Non-Catechol Dopamine D1 Receptor Agonists.

Martini ML, Liu J, Ray C, Yu X, Huang XP, Urs A, Urs NM, McCorvy J, Caron MG, Roth BL, Jin J.

J Med Chem. 2019 Mar 15. doi: 10.1021/acs.jmedchem.9b00351. [Epub ahead of print]

PMID:
30875219
2.

DREADD Agonist 21 Is an Effective Agonist for Muscarinic-Based DREADDs in Vitro and in Vivo.

Thompson KJ, Khajehali E, Bradley SJ, Navarrete JS, Huang XP, Slocum S, Jin J, Liu J, Xiong Y, Olsen RHJ, Diberto JF, Boyt KM, Pina MM, Pati D, Molloy C, Bundgaard C, Sexton PM, Kash TL, Krashes MJ, Christopoulos A, Roth BL, Tobin AB.

ACS Pharmacol Transl Sci. 2018 Sep 14;1(1):61-72. doi: 10.1021/acsptsci.8b00012. Epub 2018 Jul 27.

3.

Addendum: A cellular chemical probe targeting the chromodomains of Polycomb repressive complex 1.

Stuckey JI, Dickson BM, Cheng N, Liu Y, Norris JL, Cholensky SH, Tempel W, Qin S, Huber KG, Sagum C, Black K, Li F, Huang XP, Roth BL, Baughman BM, Senisterra G, Pattenden SG, Vedadi M, Brown PJ, TBedford M, Min J, Arrowsmith CH, James LI, Frye SV.

Nat Chem Biol. 2019 Mar 6. doi: 10.1038/s41589-019-0242-5. [Epub ahead of print] No abstract available.

PMID:
30842648
4.

How structure informs and transforms chemogenetics.

Roth BL.

Curr Opin Struct Biol. 2019 Feb 25;57:9-16. doi: 10.1016/j.sbi.2019.01.016. [Epub ahead of print] Review.

PMID:
30818201
5.

Ultra-large library docking for discovering new chemotypes.

Lyu J, Wang S, Balius TE, Singh I, Levit A, Moroz YS, O'Meara MJ, Che T, Algaa E, Tolmachova K, Tolmachev AA, Shoichet BK, Roth BL, Irwin JJ.

Nature. 2019 Feb;566(7743):224-229. doi: 10.1038/s41586-019-0917-9. Epub 2019 Feb 6.

PMID:
30728502
6.

Far away from the lamppost.

Oprea TI, Jan L, Johnson GL, Roth BL, Ma'ayan A, Schürer S, Shoichet BK, Sklar LA, McManus MT.

PLoS Biol. 2018 Dec 11;16(12):e3000067. doi: 10.1371/journal.pbio.3000067. eCollection 2018 Dec.

7.

Discrepancies in Kappa Opioid Agonist Binding Revealed through PET Imaging.

Placzek MS, Schroeder FA, Che T, Wey HY, Neelamegam R, Wang C, Roth BL, Hooker JM.

ACS Chem Neurosci. 2018 Oct 17. doi: 10.1021/acschemneuro.8b00293. [Epub ahead of print]

PMID:
30212182
8.

Phosphoproteomics Illuminates Opioid Actions.

Che T, Roth BL.

Biochemistry. 2018 Sep 25;57(38):5505-5506. doi: 10.1021/acs.biochem.8b00809. Epub 2018 Sep 13.

PMID:
30179451
9.

Structural determinants of 5-HT2B receptor activation and biased agonism.

McCorvy JD, Wacker D, Wang S, Agegnehu B, Liu J, Lansu K, Tribo AR, Olsen RHJ, Che T, Jin J, Roth BL.

Nat Struct Mol Biol. 2018 Sep;25(9):787-796. doi: 10.1038/s41594-018-0116-7. Epub 2018 Aug 20.

10.

Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets.

Weiss DR, Karpiak J, Huang XP, Sassano MF, Lyu J, Roth BL, Shoichet BK.

J Med Chem. 2018 Aug 9;61(15):6830-6845. doi: 10.1021/acs.jmedchem.8b00718. Epub 2018 Jul 24.

11.

Activation mechanisms for a universal signalling protein.

Krumm B, Roth BL.

Nature. 2018 May;557(7705):318-319. doi: 10.1038/d41586-018-04977-6. No abstract available.

PMID:
29752449
12.

High-throughput identification of G protein-coupled receptor modulators through affinity mass spectrometry screening.

Qin S, Meng M, Yang D, Bai W, Lu Y, Peng Y, Song G, Wu Y, Zhou Q, Zhao S, Huang X, McCorvy JD, Cai X, Dai A, Roth BL, Hanson MA, Liu ZJ, Wang MW, Stevens RC, Shui W.

Chem Sci. 2018 Feb 20;9(12):3192-3199. doi: 10.1039/c7sc04698g. eCollection 2018 Mar 28.

13.

Donated chemical probes for open science.

Müller S, Ackloo S, Arrowsmith CH, Bauser M, Baryza JL, Blagg J, Böttcher J, Bountra C, Brown PJ, Bunnage ME, Carter AJ, Damerell D, Dötsch V, Drewry DH, Edwards AM, Edwards J, Elkins JM, Fischer C, Frye SV, Gollner A, Grimshaw CE, IJzerman A, Hanke T, Hartung IV, Hitchcock S, Howe T, Hughes TV, Laufer S, Li VM, Liras S, Marsden BD, Matsui H, Mathias J, O'Hagan RC, Owen DR, Pande V, Rauh D, Rosenberg SH, Roth BL, Schneider NS, Scholten C, Singh Saikatendu K, Simeonov A, Takizawa M, Tse C, Thompson PR, Treiber DK, Viana AY, Wells CI, Willson TM, Zuercher WJ, Knapp S, Mueller-Fahrnow A.

Elife. 2018 Apr 20;7. pii: e34311. doi: 10.7554/eLife.34311.

14.

Conference Report: Psychiatric Genomics Consortium Meeting: Pathways to Drugs, London, March 2017.

Gaspar HA, Collier DA, Geschwind DH, Lewis CM, Li Q, Roth BL, Sullivan PF, Breen G.

Biol Psychiatry. 2018 Sep 15;84(6):e49-e50. doi: 10.1016/j.biopsych.2018.01.024. Epub 2018 Feb 8. No abstract available.

PMID:
29576190
15.

Unexplored therapeutic opportunities in the human genome.

Oprea TI, Bologa CG, Brunak S, Campbell A, Gan GN, Gaulton A, Gomez SM, Guha R, Hersey A, Holmes J, Jadhav A, Jensen LJ, Johnson GL, Karlson A, Leach AR, Ma'ayan A, Malovannaya A, Mani S, Mathias SL, McManus MT, Meehan TF, von Mering C, Muthas D, Nguyen DT, Overington JP, Papadatos G, Qin J, Reich C, Roth BL, Schürer SC, Simeonov A, Sklar LA, Southall N, Tomita S, Tudose I, Ursu O, Vidovic D, Waller A, Westergaard D, Yang JJ, Zahoránszky-Köhalmi G.

Nat Rev Drug Discov. 2018 May;17(5):377. doi: 10.1038/nrd.2018.52. Epub 2018 Mar 23.

PMID:
29567993
16.

Correction: The Ketamine Analogue Methoxetamine and 3- and 4-Methoxy Analogues of Phencyclidine Are High Affinity and Selective Ligands for the Glutamate NMDA Receptor.

Roth BL, Gibbons S, Arunotayanun W, Huang XP, Setola V, Treble R, Iversen L.

PLoS One. 2018 Mar 22;13(3):e0194984. doi: 10.1371/journal.pone.0194984. eCollection 2018.

17.

Great Cause-Small Effect: Undeclared Genetically Engineered Orange Petunias Harbor an Inefficient Dihydroflavonol 4-Reductase.

Haselmair-Gosch C, Miosic S, Nitarska D, Roth BL, Walliser B, Paltram R, Lucaciu RC, Eidenberger L, Rattei T, Olbricht K, Stich K, Halbwirth H.

Front Plant Sci. 2018 Feb 28;9:149. doi: 10.3389/fpls.2018.00149. eCollection 2018.

18.

Unexplored therapeutic opportunities in the human genome.

Oprea TI, Bologa CG, Brunak S, Campbell A, Gan GN, Gaulton A, Gomez SM, Guha R, Hersey A, Holmes J, Jadhav A, Jensen LJ, Johnson GL, Karlson A, Leach AR, Ma'ayan A, Malovannaya A, Mani S, Mathias SL, McManus MT, Meehan TF, von Mering C, Muthas D, Nguyen DT, Overington JP, Papadatos G, Qin J, Reich C, Roth BL, Schürer SC, Simeonov A, Sklar LA, Southall N, Tomita S, Tudose I, Ursu O, Vidovic D, Waller A, Westergaard D, Yang JJ, Zahoránszky-Köhalmi G.

Nat Rev Drug Discov. 2018 May;17(5):317-332. doi: 10.1038/nrd.2018.14. Epub 2018 Mar 23. Review. Erratum in: Nat Rev Drug Discov. 2018 Mar 23;:.

19.

Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone.

Wang S, Che T, Levit A, Shoichet BK, Wacker D, Roth BL.

Nature. 2018 Mar 8;555(7695):269-273. doi: 10.1038/nature25758. Epub 2018 Jan 24.

20.

5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology.

Peng Y, McCorvy JD, Harpsøe K, Lansu K, Yuan S, Popov P, Qu L, Pu M, Che T, Nikolajsen LF, Huang XP, Wu Y, Shen L, Bjørn-Yoshimoto WE, Ding K, Wacker D, Han GW, Cheng J, Katritch V, Jensen AA, Hanson MA, Zhao S, Gloriam DE, Roth BL, Stevens RC, Liu ZJ.

Cell. 2018 Feb 8;172(4):719-730.e14. doi: 10.1016/j.cell.2018.01.001. Epub 2018 Feb 1.

21.

Structure of the Nanobody-Stabilized Active State of the Kappa Opioid Receptor.

Che T, Majumdar S, Zaidi SA, Ondachi P, McCorvy JD, Wang S, Mosier PD, Uprety R, Vardy E, Krumm BE, Han GW, Lee MY, Pardon E, Steyaert J, Huang XP, Strachan RT, Tribo AR, Pasternak GW, Carroll FI, Stevens RC, Cherezov V, Katritch V, Wacker D, Roth BL.

Cell. 2018 Jan 11;172(1-2):55-67.e15. doi: 10.1016/j.cell.2017.12.011. Epub 2018 Jan 4.

22.

Structure-inspired design of β-arrestin-biased ligands for aminergic GPCRs.

McCorvy JD, Butler KV, Kelly B, Rechsteiner K, Karpiak J, Betz RM, Kormos BL, Shoichet BK, Dror RO, Jin J, Roth BL.

Nat Chem Biol. 2018 Feb;14(2):126-134. doi: 10.1038/nchembio.2527. Epub 2017 Dec 11.

23.

The anthelmintic praziquantel is a human serotoninergic G-protein-coupled receptor ligand.

Chan JD, Cupit PM, Gunaratne GS, McCorvy JD, Yang Y, Stoltz K, Webb TR, Dosa PI, Roth BL, Abagyan R, Cunningham C, Marchant JS.

Nat Commun. 2017 Dec 5;8(1):1910. doi: 10.1038/s41467-017-02084-0.

24.

Fentanyl-related designer drugs W-18 and W-15 lack appreciable opioid activity in vitro and in vivo.

Huang XP, Che T, Mangano TJ, Le Rouzic V, Pan YX, Majumdar S, Cameron MD, Baumann MH, Pasternak GW, Roth BL.

JCI Insight. 2017 Nov 16;2(22). pii: 97222. doi: 10.1172/jci.insight.97222. eCollection 2017 Nov 16.

25.

D4 dopamine receptor high-resolution structures enable the discovery of selective agonists.

Wang S, Wacker D, Levit A, Che T, Betz RM, McCorvy JD, Venkatakrishnan AJ, Huang XP, Dror RO, Shoichet BK, Roth BL.

Science. 2017 Oct 20;358(6361):381-386. doi: 10.1126/science.aan5468.

26.

Discovery of new GPCR ligands to illuminate new biology.

Roth BL, Irwin JJ, Shoichet BK.

Nat Chem Biol. 2017 Nov;13(11):1143-1151. doi: 10.1038/nchembio.2490. Epub 2017 Oct 18.

27.

Biased signaling of the proton-sensing receptor OGR1 by benzodiazepines.

Pera T, Deshpande DA, Ippolito M, Wang B, Gavrila A, Michael JV, Nayak AP, Tompkins E, Farrell E, Kroeze WK, Roth BL, Panettieri RA Jr, Benovic JL, An SS, Dulin NO, Penn RB.

FASEB J. 2018 Feb;32(2):862-874. doi: 10.1096/fj.201700555R. Epub 2018 Jan 4.

28.

Pharmacological characterization of novel synthetic opioids (NSO) found in the recreational drug marketplace.

Baumann MH, Majumdar S, Le Rouzic V, Hunkele A, Uprety R, Huang XP, Xu J, Roth BL, Pan YX, Pasternak GW.

Neuropharmacology. 2018 May 15;134(Pt A):101-107. doi: 10.1016/j.neuropharm.2017.08.016. Epub 2017 Aug 12.

PMID:
28807672
29.

How Ligands Illuminate GPCR Molecular Pharmacology.

Wacker D, Stevens RC, Roth BL.

Cell. 2017 Jul 27;170(3):414-427. doi: 10.1016/j.cell.2017.07.009. Review.

30.

A Simple Representation of Three-Dimensional Molecular Structure.

Axen SD, Huang XP, Cáceres EL, Gendelev L, Roth BL, Keiser MJ.

J Med Chem. 2017 Sep 14;60(17):7393-7409. doi: 10.1021/acs.jmedchem.7b00696. Epub 2017 Aug 8.

31.

Structural insights into the extracellular recognition of the human serotonin 2B receptor by an antibody.

Ishchenko A, Wacker D, Kapoor M, Zhang A, Han GW, Basu S, Patel N, Messerschmidt M, Weierstall U, Liu W, Katritch V, Roth BL, Stevens RC, Cherezov V.

Proc Natl Acad Sci U S A. 2017 Aug 1;114(31):8223-8228. doi: 10.1073/pnas.1700891114. Epub 2017 Jul 17.

32.

Discovery of N-Substituted (2-Phenylcyclopropyl)methylamines as Functionally Selective Serotonin 2C Receptor Agonists for Potential Use as Antipsychotic Medications.

Zhang G, Cheng J, McCorvy JD, Lorello PJ, Caldarone BJ, Roth BL, Kozikowski AP.

J Med Chem. 2017 Jul 27;60(14):6273-6288. doi: 10.1021/acs.jmedchem.7b00584. Epub 2017 Jul 18.

PMID:
28657744
33.

Structure-Based Discovery of New Antagonist and Biased Agonist Chemotypes for the Kappa Opioid Receptor.

Zheng Z, Huang XP, Mangano TJ, Zou R, Chen X, Zaidi SA, Roth BL, Stevens RC, Katritch V.

J Med Chem. 2017 Apr 13;60(7):3070-3081. doi: 10.1021/acs.jmedchem.7b00109. Epub 2017 Apr 3.

34.

5-HT2C Agonists Modulate Schizophrenia-Like Behaviors in Mice.

Pogorelov VM, Rodriguiz RM, Cheng J, Huang M, Schmerberg CM, Meltzer HY, Roth BL, Kozikowski AP, Wetsel WC.

Neuropsychopharmacology. 2017 Oct;42(11):2163-2177. doi: 10.1038/npp.2017.52. Epub 2017 Mar 15.

35.

In silico design of novel probes for the atypical opioid receptor MRGPRX2.

Lansu K, Karpiak J, Liu J, Huang XP, McCorvy JD, Kroeze WK, Che T, Nagase H, Carroll FI, Jin J, Shoichet BK, Roth BL.

Nat Chem Biol. 2017 May;13(5):529-536. doi: 10.1038/nchembio.2334. Epub 2017 Mar 13.

36.

Protamine is an antagonist of apelin receptor, and its activity is reversed by heparin.

Le Gonidec S, Chaves-Almagro C, Bai Y, Kang HJ, Smith A, Wanecq E, Huang XP, Prats H, Knibiehler B, Roth BL, Barak LS, Caron MG, Valet P, Audigier Y, Masri B.

FASEB J. 2017 Jun;31(6):2507-2519. doi: 10.1096/fj.201601074R. Epub 2017 Feb 27.

37.

Crystal Structure of an LSD-Bound Human Serotonin Receptor.

Wacker D, Wang S, McCorvy JD, Betz RM, Venkatakrishnan AJ, Levit A, Lansu K, Schools ZL, Che T, Nichols DE, Shoichet BK, Dror RO, Roth BL.

Cell. 2017 Jan 26;168(3):377-389.e12. doi: 10.1016/j.cell.2016.12.033.

38.

Targeting the histone methyltransferase G9a activates imprinted genes and improves survival of a mouse model of Prader-Willi syndrome.

Kim Y, Lee HM, Xiong Y, Sciaky N, Hulbert SW, Cao X, Everitt JI, Jin J, Roth BL, Jiang YH.

Nat Med. 2017 Feb;23(2):213-222. doi: 10.1038/nm.4257. Epub 2016 Dec 26.

39.

Distinct cortical and striatal actions of a β-arrestin-biased dopamine D2 receptor ligand reveal unique antipsychotic-like properties.

Urs NM, Gee SM, Pack TF, McCorvy JD, Evron T, Snyder JC, Yang X, Rodriguiz RM, Borrelli E, Wetsel WC, Jin J, Roth BL, O'Donnell P, Caron MG.

Proc Natl Acad Sci U S A. 2016 Dec 13;113(50):E8178-E8186. Epub 2016 Dec 1.

40.

Psilocybin for depression and anxiety associated with life-threatening illnesses.

McCorvy JD, Olsen RH, Roth BL.

J Psychopharmacol. 2016 Dec;30(12):1209-1210. No abstract available.

PMID:
27909171
41.

Discovery of G Protein-Biased D2 Dopamine Receptor Partial Agonists.

Chen X, McCorvy JD, Fischer MG, Butler KV, Shen Y, Roth BL, Jin J.

J Med Chem. 2016 Dec 8;59(23):10601-10618. Epub 2016 Nov 16.

42.

Discovery and Characterization of Novel GPR39 Agonists Allosterically Modulated by Zinc.

Sato S, Huang XP, Kroeze WK, Roth BL.

Mol Pharmacol. 2016 Dec;90(6):726-737. Epub 2016 Oct 17.

43.

Translating genome-wide association findings into new therapeutics for psychiatry.

Breen G, Li Q, Roth BL, O'Donnell P, Didriksen M, Dolmetsch R, O'Reilly PF, Gaspar HA, Manji H, Huebel C, Kelsoe JR, Malhotra D, Bertolino A, Posthuma D, Sklar P, Kapur S, Sullivan PF, Collier DA, Edenberg HJ.

Nat Neurosci. 2016 Oct 26;19(11):1392-1396. doi: 10.1038/nn.4411. Review.

44.

Design and Discovery of Functionally Selective Serotonin 2C (5-HT2C) Receptor Agonists.

Cheng J, McCorvy JD, Giguere PM, Zhu H, Kenakin T, Roth BL, Kozikowski AP.

J Med Chem. 2016 Nov 10;59(21):9866-9880. Epub 2016 Oct 25.

PMID:
27726356
45.

Structure-based discovery of opioid analgesics with reduced side effects.

Manglik A, Lin H, Aryal DK, McCorvy JD, Dengler D, Corder G, Levit A, Kling RC, Bernat V, Hübner H, Huang XP, Sassano MF, Giguère PM, Löber S, Da Duan, Scherrer G, Kobilka BK, Gmeiner P, Roth BL, Shoichet BK.

Nature. 2016 Sep 8;537(7619):185-190. doi: 10.1038/nature19112. Epub 2016 Aug 17.

46.

Development of CNS multi-receptor ligands: Modification of known D2 pharmacophores.

Etukala JR, Zhu XY, Eyunni SV, Onyameh EK, Ofori E, Bricker BA, Kang HJ, Huang XP, Roth BL, Ablordeppey SY.

Bioorg Med Chem. 2016 Aug 15;24(16):3671-9. doi: 10.1016/j.bmc.2016.06.011. Epub 2016 Jun 4.

47.

Design and synthesis of dual 5-HT1A and 5-HT7 receptor ligands.

Ofori E, Zhu XY, Etukala JR, Peprah K, Jordan KR, Adkins AA, Bricker BA, Kang HJ, Huang XP, Roth BL, Ablordeppey SY.

Bioorg Med Chem. 2016 Aug 15;24(16):3464-71. doi: 10.1016/j.bmc.2016.05.053. Epub 2016 May 27.

48.

Morphine paradoxically prolongs neuropathic pain in rats by amplifying spinal NLRP3 inflammasome activation.

Grace PM, Strand KA, Galer EL, Urban DJ, Wang X, Baratta MV, Fabisiak TJ, Anderson ND, Cheng K, Greene LI, Berkelhammer D, Zhang Y, Ellis AL, Yin HH, Campeau S, Rice KC, Roth BL, Maier SF, Watkins LR.

Proc Natl Acad Sci U S A. 2016 Jun 14;113(24):E3441-50. doi: 10.1073/pnas.1602070113. Epub 2016 May 31.

49.

σ1 receptor ligands control a switch between passive and active threat responses.

Rennekamp AJ, Huang XP, Wang Y, Patel S, Lorello PJ, Cade L, Gonzales AP, Yeh JR, Caldarone BJ, Roth BL, Kokel D, Peterson RT.

Nat Chem Biol. 2016 Jul;12(7):552-8. doi: 10.1038/nchembio.2089. Epub 2016 May 30.

50.

Zebrafish behavioral profiling identifies multitarget antipsychotic-like compounds.

Bruni G, Rennekamp AJ, Velenich A, McCarroll M, Gendelev L, Fertsch E, Taylor J, Lakhani P, Lensen D, Evron T, Lorello PJ, Huang XP, Kolczewski S, Carey G, Caldarone BJ, Prinssen E, Roth BL, Keiser MJ, Peterson RT, Kokel D.

Nat Chem Biol. 2016 Jul;12(7):559-66. doi: 10.1038/nchembio.2097. Epub 2016 May 30.

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