Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 1 to 20 of 86

1.

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.

2.

Structure-based discovery of selective positive allosteric modulators of antagonists for the M2 muscarinic acetylcholine receptor.

Korczynska M, Clark MJ, Valant C, Xu J, Moo EV, Albold S, Weiss DR, Torosyan H, Huang W, Kruse AC, Lyda BR, May LT, Baltos JA, Sexton PM, Kobilka BK, Christopoulos A, Shoichet BK, Sunahara RK.

Proc Natl Acad Sci U S A. 2018 Mar 6;115(10):E2419-E2428. doi: 10.1073/pnas.1718037115. Epub 2018 Feb 16.

3.

Structure-Based Design and Discovery of New M2 Receptor Agonists.

Fish I, Stößel A, Eitel K, Valant C, Albold S, Huebner H, Möller D, Clark MJ, Sunahara RK, Christopoulos A, Shoichet BK, Gmeiner P.

J Med Chem. 2017 Nov 22;60(22):9239-9250. doi: 10.1021/acs.jmedchem.7b01113. Epub 2017 Nov 13.

PMID:
29094937
4.

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.

5.

Testing inhomogeneous solvation theory in structure-based ligand discovery.

Balius TE, Fischer M, Stein RM, Adler TB, Nguyen CN, Cruz A, Gilson MK, Kurtzman T, Shoichet BK.

Proc Natl Acad Sci U S A. 2017 Aug 15;114(33):E6839-E6846. doi: 10.1073/pnas.1703287114. Epub 2017 Jul 31.

6.

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.

7.

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.

8.

Identification of Novel Smoothened Ligands Using Structure-Based Docking.

Lacroix C, Fish I, Torosyan H, Parathaman P, Irwin JJ, Shoichet BK, Angers S.

PLoS One. 2016 Aug 4;11(8):e0160365. doi: 10.1371/journal.pone.0160365. eCollection 2016.

9.

Ligand Similarity Complements Sequence, Physical Interaction, and Co-Expression for Gene Function Prediction.

O'Meara MJ, Ballouz S, Shoichet BK, Gillis J.

PLoS One. 2016 Jul 28;11(7):e0160098. doi: 10.1371/journal.pone.0160098. eCollection 2016.

10.

Docking Screens for Novel Ligands Conferring New Biology.

Irwin JJ, Shoichet BK.

J Med Chem. 2016 May 12;59(9):4103-20. doi: 10.1021/acs.jmedchem.5b02008. Epub 2016 Mar 15. Review.

11.

Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors.

Korczynska M, Le DD, Younger N, Gregori-Puigjané E, Tumber A, Krojer T, Velupillai S, Gileadi C, Nowak RP, Iwasa E, Pollock SB, Ortiz Torres I, Oppermann U, Shoichet BK, Fujimori DG.

J Med Chem. 2016 Feb 25;59(4):1580-98. doi: 10.1021/acs.jmedchem.5b01527. Epub 2015 Dec 23.

12.

Allosteric ligands for the pharmacologically dark receptors GPR68 and GPR65.

Huang XP, Karpiak J, Kroeze WK, Zhu H, Chen X, Moy SS, Saddoris KA, Nikolova VD, Farrell MS, Wang S, Mangano TJ, Deshpande DA, Jiang A, Penn RB, Jin J, Koller BH, Kenakin T, Shoichet BK, Roth BL.

Nature. 2015 Nov 26;527(7579):477-83. doi: 10.1038/nature15699. Epub 2015 Nov 9.

13.

Small-Molecule Allosteric Modulators of the Protein Kinase PDK1 from Structure-Based Docking.

Rettenmaier TJ, Fan H, Karpiak J, Doak A, Sali A, Shoichet BK, Wells JA.

J Med Chem. 2015 Oct 22;58(20):8285-8291. doi: 10.1021/acs.jmedchem.5b01216. Epub 2015 Oct 12.

14.

Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents.

Kincaid VA, London N, Wangkanont K, Wesener DA, Marcus SA, Héroux A, Nedyalkova L, Talaat AM, Forest KT, Shoichet BK, Kiessling LL.

ACS Chem Biol. 2015 Oct 16;10(10):2209-18. doi: 10.1021/acschembio.5b00370. Epub 2015 Aug 17.

15.

Erratum: Covalent docking of large libraries for the discovery of chemical probes.

London N, Miller RM, Krishnan S, Uchida K, Irwin JJ, Eidam O, Gibold L, Cimermančič P, Bonnet R, Shoichet BK, Taunton J.

Nat Chem Biol. 2015 Mar;11(3):235. doi: 10.1038/nchembio0315-235b. No abstract available.

PMID:
25689339
16.

Covalent docking predicts substrates for haloalkanoate dehalogenase superfamily phosphatases.

London N, Farelli JD, Brown SD, Liu C, Huang H, Korczynska M, Al-Obaidi NF, Babbitt PC, Almo SC, Allen KN, Shoichet BK.

Biochemistry. 2015 Jan 20;54(2):528-37. doi: 10.1021/bi501140k. Epub 2015 Jan 5.

17.

Covalent docking of large libraries for the discovery of chemical probes.

London N, Miller RM, Krishnan S, Uchida K, Irwin JJ, Eidam O, Gibold L, Cimermančič P, Bonnet R, Shoichet BK, Taunton J.

Nat Chem Biol. 2014 Dec;10(12):1066-72. doi: 10.1038/nchembio.1666. Epub 2014 Oct 26. Erratum in: Nat Chem Biol. 2015 Mar;11(3):235.

18.

Functional annotation and structural characterization of a novel lactonase hydrolyzing D-xylono-1,4-lactone-5-phosphate and L-arabino-1,4-lactone-5-phosphate.

Korczynska M, Xiang DF, Zhang Z, Xu C, Narindoshvili T, Kamat SS, Williams HJ, Chang SS, Kolb P, Hillerich B, Sauder JM, Burley SK, Almo SC, Swaminathan S, Shoichet BK, Raushel FM.

Biochemistry. 2014 Jul 22;53(28):4727-38. doi: 10.1021/bi500595c. Epub 2014 Jul 9.

19.

Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.

Fischer M, Coleman RG, Fraser JS, Shoichet BK.

Nat Chem. 2014 Jul;6(7):575-83. doi: 10.1038/nchem.1954. Epub 2014 May 25.

20.

Increasing chemical space coverage by combining empirical and computational fragment screens.

Barelier S, Eidam O, Fish I, Hollander J, Figaroa F, Nachane R, Irwin JJ, Shoichet BK, Siegal G.

ACS Chem Biol. 2014 Jul 18;9(7):1528-35. doi: 10.1021/cb5001636. Epub 2014 May 20.

Supplemental Content

Loading ...
Support Center