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Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).

Zhong M, Lynch A, Muellers SN, Jehle S, Luo L, Hall DR, Iwase R, Carolan JP, Egbert M, Wakefield A, Streu K, Harvey CM, Ortet PC, Kozakov D, Vajda S, Allen KN, Whitty A.

Biochemistry. 2020 Feb 4;59(4):563-581. doi: 10.1021/acs.biochem.9b00943. Epub 2020 Jan 2.


Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases.

Yueh C, Rettenmaier J, Xia B, Hall DR, Alekseenko A, Porter KA, Barkovich K, Keseru G, Whitty A, Wells JA, Vajda S, Kozakov D.

J Med Chem. 2019 Jul 25;62(14):6512-6524. doi: 10.1021/acs.jmedchem.9b00089. Epub 2019 Jul 5.


Why Some Targets Benefit from beyond Rule of Five Drugs.

Egbert M, Whitty A, Keserű GM, Vajda S.

J Med Chem. 2019 Nov 27;62(22):10005-10025. doi: 10.1021/acs.jmedchem.8b01732. Epub 2019 Jun 26.


A Central Region of NF-κB Essential Modulator Is Required for IKKβ-Induced Conformational Change and for Signal Propagation.

Shaffer R, DeMaria AM, Kagermazova L, Liu Y, Babaei M, Caban-Penix S, Cervantes A, Jehle S, Makowski L, Gilmore TD, Whitty A, Allen KN.

Biochemistry. 2019 Jul 2;58(26):2906-2920. doi: 10.1021/acs.biochem.8b01316. Epub 2019 Jun 18.


Editorial overview: Next generation therapeutics.

Whitty A, Tonge PJ.

Curr Opin Chem Biol. 2018 Jun;44:A1-A4. doi: 10.1016/j.cbpa.2018.06.013. Epub 2018 Jul 17. No abstract available.


Cryptic binding sites on proteins: definition, detection, and druggability.

Vajda S, Beglov D, Wakefield AE, Egbert M, Whitty A.

Curr Opin Chem Biol. 2018 Jun;44:1-8. doi: 10.1016/j.cbpa.2018.05.003. Epub 2018 May 23. Review.


Exploring the structural origins of cryptic sites on proteins.

Beglov D, Hall DR, Wakefield AE, Luo L, Allen KN, Kozakov D, Whitty A, Vajda S.

Proc Natl Acad Sci U S A. 2018 Apr 10;115(15):E3416-E3425. doi: 10.1073/pnas.1711490115. Epub 2018 Mar 26.


Physical Preparation Factors That Influence Technical and Physical Match Performance in Professional Australian Football.

Ryan S, Coutts AJ, Hocking J, Dillon PA, Whitty A, Kempton T.

Int J Sports Physiol Perform. 2018 Sep 1;13(8):1021-1027. doi: 10.1123/ijspp.2017-0640. Epub 2018 Sep 12.


A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.

Mukherjee H, Debreczeni J, Breed J, Tentarelli S, Aquila B, Dowling JE, Whitty A, Grimster NP.

Org Biomol Chem. 2017 Nov 22;15(45):9685-9695. doi: 10.1039/c7ob02028g.


Progress towards the broad use of non-peptide synthetic macrocycles in drug discovery.

Whitty A, Viarengo LA, Zhong M.

Org Biomol Chem. 2017 Sep 26;15(37):7729-7735. doi: 10.1039/c7ob00056a.


Gray level Co-occurrence Matrices (GLCM) to assess microstructural and textural changes in pre-implantation embryos.

Tan TC, Ritter LJ, Whitty A, Fernandez RC, Moran LJ, Robertson SA, Thompson JG, Brown HM.

Mol Reprod Dev. 2016 Aug;83(8):701-13. doi: 10.1002/mrd.22680.


The effect of low- vs high-cadence interval training on the freely chosen cadence and performance in endurance-trained cyclists.

Whitty AG, Murphy AJ, Coutts AJ, Watsford ML.

Appl Physiol Nutr Metab. 2016 Jun;41(6):666-73. doi: 10.1139/apnm-2015-0562. Epub 2016 Feb 24.


A Particularly Discriminating Receptor.

Whitty A.

Cell Syst. 2015 Jul 29;1(1):14-5. doi: 10.1016/j.cels.2015.07.004. Epub 2015 Jul 29.


The effect of a novel mechanical nasal dilator on cycling performance.

Whyte DG, Whitty A, Rice VJ.

J Sports Med Phys Fitness. 2016 Jul-Aug;56(7-8):949-50. Epub 2016 Apr 28. No abstract available.


Quantifying the chameleonic properties of macrocycles and other high-molecular-weight drugs.

Whitty A, Zhong M, Viarengo L, Beglov D, Hall DR, Vajda S.

Drug Discov Today. 2016 May;21(5):712-7. doi: 10.1016/j.drudis.2016.02.005. Epub 2016 Feb 15.


Lessons from Hot Spot Analysis for Fragment-Based Drug Discovery.

Hall DR, Kozakov D, Whitty A, Vajda S.

Trends Pharmacol Sci. 2015 Nov;36(11):724-736. doi: 10.1016/ Epub 2015 Nov 1. Review.


Fragments and hot spots in drug discovery.

Vajda S, Whitty A, Kozakov D.

Oncotarget. 2015 Aug 7;6(22):18740-1. No abstract available.


New Frontiers in Druggability.

Kozakov D, Hall DR, Napoleon RL, Yueh C, Whitty A, Vajda S.

J Med Chem. 2015 Dec 10;58(23):9063-88. doi: 10.1021/acs.jmedchem.5b00586. Epub 2015 Aug 11.


Horses for courses: reaching outside drug-like chemical space for inhibitors of challenging drug targets.

Whitty A, Zhou L.

Future Med Chem. 2015;7(9):1093-5. doi: 10.4155/fmc.15.56. No abstract available.


Ligand deconstruction: Why some fragment binding positions are conserved and others are not.

Kozakov D, Hall DR, Jehle S, Luo L, Ochiana SO, Jones EV, Pollastri M, Allen KN, Whitty A, Vajda S.

Proc Natl Acad Sci U S A. 2015 May 19;112(20):E2585-94. doi: 10.1073/pnas.1501567112. Epub 2015 Apr 27. Erratum in: Proc Natl Acad Sci U S A. 2015 Jul 14;112(28):E3749. Jehle, Sefan [corrected to Jehle, Stefan].


Inhibition of Oncogenic Transcription Factor REL by the Natural Product Derivative Calafianin Monomer 101 Induces Proliferation Arrest and Apoptosis in Human B-Lymphoma Cell Lines.

Yeo AT, Chennamadhavuni S, Whitty A, Porco JA Jr, Gilmore TD.

Molecules. 2015 Apr 23;20(5):7474-94. doi: 10.3390/molecules20057474.


Quantitative analysis of receptor tyrosine kinase-effector coupling at functionally relevant stimulus levels.

Li S, Bhave D, Chow JM, Riera TV, Schlee S, Rauch S, Atanasova M, Cate RL, Whitty A.

J Biol Chem. 2015 Apr 17;290(16):10018-36. doi: 10.1074/jbc.M114.602268. Epub 2015 Jan 29.


Disulfide-mediated stabilization of the IκB kinase binding domain of NF-κB essential modulator (NEMO).

Zhou L, Yeo AT, Ballarano C, Weber U, Allen KN, Gilmore TD, Whitty A.

Biochemistry. 2014 Dec 23;53(50):7929-44. doi: 10.1021/bi500920n. Epub 2014 Dec 8.


How proteins bind macrocycles.

Villar EA, Beglov D, Chennamadhavuni S, Porco JA Jr, Kozakov D, Vajda S, Whitty A.

Nat Chem Biol. 2014 Sep;10(9):723-31. doi: 10.1038/nchembio.1584. Epub 2014 Jul 20.


Mutation of nonessential cysteines shows that the NF-κB essential modulator forms a constitutive noncovalent dimer that binds IκB kinase-β with high affinity.

Cote SM, Gilmore TD, Shaffer R, Weber U, Bollam R, Golden MS, Glover K, Herscovitch M, Ennis T, Allen KN, Whitty A.

Biochemistry. 2013 Dec 23;52(51):9141-54. doi: 10.1021/bi401368r. Epub 2013 Dec 10.


Determining the affinity and stoichiometry of interactions between unmodified proteins in solution using Biacore.

Day ES, Capili AD, Borysenko CW, Zafari M, Whitty A.

Anal Biochem. 2013 Sep 1;440(1):96-107. doi: 10.1016/j.ab.2013.05.012. Epub 2013 May 24.


Comprehensive experimental and computational analysis of binding energy hot spots at the NF-κB essential modulator/IKKβ protein-protein interface.

Golden MS, Cote SM, Sayeg M, Zerbe BS, Villar EA, Beglov D, Sazinsky SL, Georgiadis RM, Vajda S, Kozakov D, Whitty A.

J Am Chem Soc. 2013 Apr 24;135(16):6242-56. doi: 10.1021/ja400914z. Epub 2013 Apr 10.


Binding efficiency of protein-protein complexes.

Day ES, Cote SM, Whitty A.

Biochemistry. 2012 Nov 13;51(45):9124-36. doi: 10.1021/bi301039t. Epub 2012 Nov 1.


Understanding cytokine and growth factor receptor activation mechanisms.

Atanasova M, Whitty A.

Crit Rev Biochem Mol Biol. 2012 Nov-Dec;47(6):502-30. doi: 10.3109/10409238.2012.729561. Epub 2012 Oct 9. Review.


Relationship between hot spot residues and ligand binding hot spots in protein-protein interfaces.

Zerbe BS, Hall DR, Vajda S, Whitty A, Kozakov D.

J Chem Inf Model. 2012 Aug 27;52(8):2236-44. doi: 10.1021/ci300175u. Epub 2012 Jul 24.


Structural conservation of druggable hot spots in protein-protein interfaces.

Kozakov D, Hall DR, Chuang GY, Cencic R, Brenke R, Grove LE, Beglov D, Pelletier J, Whitty A, Vajda S.

Proc Natl Acad Sci U S A. 2011 Aug 16;108(33):13528-33. doi: 10.1073/pnas.1101835108. Epub 2011 Aug 1.


Growing PAINS in academic drug discovery.

Whitty A.

Future Med Chem. 2011 May;3(7):797-801. doi: 10.4155/fmc.11.44.


The resurgence of covalent drugs.

Singh J, Petter RC, Baillie TA, Whitty A.

Nat Rev Drug Discov. 2011 Apr;10(4):307-17. doi: 10.1038/nrd3410. Review.


Small molecule inhibition of the TNF family cytokine CD40 ligand through a subunit fracture mechanism.

Silvian LF, Friedman JE, Strauch K, Cachero TG, Day ES, Qian F, Cunningham B, Fung A, Sun L, Shipps GW, Su L, Zheng Z, Kumaravel G, Whitty A.

ACS Chem Biol. 2011 Jun 17;6(6):636-47. doi: 10.1021/cb2000346. Epub 2011 Apr 20. Erratum in: ACS Chem Biol. 2011 Jul 15;6(7):761. Shipps, Gerald W [added].


Processing of anti-mullerian hormone regulates receptor activation by a mechanism distinct from TGF-beta.

di Clemente N, Jamin SP, Lugovskoy A, Carmillo P, Ehrenfels C, Picard JY, Whitty A, Josso N, Pepinsky RB, Cate RL.

Mol Endocrinol. 2010 Nov;24(11):2193-206. doi: 10.1210/me.2010-0273. Epub 2010 Sep 22.


Critical challenges and emerging paradigms in drug discovery.

Whitty A, Gelb MH.

Curr Opin Chem Biol. 2010 Aug;14(4):437-9. doi: 10.1016/j.cbpa.2010.06.178. No abstract available.


The road less traveled: modulating signal transduction enzymes by inhibiting their protein-protein interactions.

Arkin MR, Whitty A.

Curr Opin Chem Biol. 2009 Jun;13(3):284-90. doi: 10.1016/j.cbpa.2009.05.125. Epub 2009 Jun 22. Review.


Identification and characterization of kava-derived compounds mediating TNF-alpha suppression.

Pollastri MP, Whitty A, Merrill JC, Tang X, Ashton TD, Amar S.

Chem Biol Drug Des. 2009 Aug;74(2):121-8. doi: 10.1111/j.1747-0285.2009.00838.x. Epub 2009 Jun 16.


Factors associated with the selection of the freely chosen cadence in non-cyclists.

Whitty AG, Murphy AJ, Coutts AJ, Watsford ML.

Eur J Appl Physiol. 2009 Jul;106(5):705-12. doi: 10.1007/s00421-009-1071-0. Epub 2009 May 9.


Cooperativity and biological complexity.

Whitty A.

Nat Chem Biol. 2008 Aug;4(8):435-9. doi: 10.1038/nchembio0808-435. Review.


New ways to target old receptors.

Whitty A, Riera TV.

Curr Opin Chem Biol. 2008 Aug;12(4):427-33. doi: 10.1016/j.cbpa.2008.05.014. Epub 2008 Jun 18. Review.


Quantification and modeling of tripartite CD2-, CD58FC chimera (alefacept)-, and CD16-mediated cell adhesion.

Dustin ML, Starr T, Coombs D, Majeau GR, Meier W, Hochman PS, Douglass A, Vale R, Goldstein B, Whitty A.

J Biol Chem. 2007 Nov 30;282(48):34748-57. Epub 2007 Oct 2.


Quantitative analysis of the activation mechanism of the multicomponent growth-factor receptor Ret.

Schlee S, Carmillo P, Whitty A.

Nat Chem Biol. 2006 Nov;2(11):636-44. Epub 2006 Oct 1.


Between a rock and a hard place?

Whitty A, Kumaravel G.

Nat Chem Biol. 2006 Mar;2(3):112-8. Review.


Formation of virus-like clusters is an intrinsic property of the tumor necrosis factor family member BAFF (B cell activating factor).

Cachero TG, Schwartz IM, Qian F, Day ES, Bossen C, Ingold K, Tardivel A, Krushinskie D, Eldredge J, Silvian L, Lugovskoy A, Farrington GK, Strauch K, Schneider P, Whitty A.

Biochemistry. 2006 Feb 21;45(7):2006-13.


N-terminally PEGylated human interferon-beta-1a with improved pharmacokinetic properties and in vivo efficacy in a melanoma angiogenesis model.

Baker DP, Lin EY, Lin K, Pellegrini M, Petter RC, Chen LL, Arduini RM, Brickelmaier M, Wen D, Hess DM, Chen L, Grant D, Whitty A, Gill A, Lindner DJ, Pepinsky RB.

Bioconjug Chem. 2006 Jan-Feb;17(1):179-88.


Small-molecule inhibition of TNF-alpha.

He MM, Smith AS, Oslob JD, Flanagan WM, Braisted AC, Whitty A, Cancilla MT, Wang J, Lugovskoy AA, Yoburn JC, Fung AD, Farrington G, Eldredge JK, Day ES, Cruz LA, Cachero TG, Miller SK, Friedman JE, Choong IC, Cunningham BC.

Science. 2005 Nov 11;310(5750):1022-5.


Adopting a practical statistical approach for evaluating assay agreement in drug discovery.

Sun D, Whitty A, Papadatos J, Newman M, Donnelly J, Bowes S, Josiah S.

J Biomol Screen. 2005 Aug;10(5):508-16.


Glial cell line-derived neurotrophic factor (GDNF) receptor alpha-1 (GFR alpha 1) is highly selective for GDNF versus artemin.

Carmillo P, Dagø L, Day ES, Worley DS, Rossomando A, Walus L, Orozco O, Buckley C, Miller S, Tse A, Cate RL, Rosenblad C, Sah DW, Grønborg M, Whitty A.

Biochemistry. 2005 Feb 22;44(7):2545-54.


Selectivity of BAFF/BLyS and APRIL for binding to the TNF family receptors BAFFR/BR3 and BCMA.

Day ES, Cachero TG, Qian F, Sun Y, Wen D, Pelletier M, Hsu YM, Whitty A.

Biochemistry. 2005 Feb 15;44(6):1919-31.


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