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Conformation and Permeability: Cyclic Hexapeptide Diastereomers.

Ono S, Naylor MR, Townsend CE, Okumura C, Okada O, Lokey RS.

J Chem Inf Model. 2019 Jun 24;59(6):2952-2963. doi: 10.1021/acs.jcim.9b00217. Epub 2019 May 8.


Macrophage Cytological Profiling and Anti-Inflammatory Drug Discovery.

Lau TA, Bray WM, Lokey RS.

Assay Drug Dev Technol. 2019 Jan;17(1):14-16. doi: 10.1089/adt.2018.894.


Lipophilic Permeability Efficiency Reconciles the Opposing Roles of Lipophilicity in Membrane Permeability and Aqueous Solubility.

Naylor MR, Ly AM, Handford MJ, Ramos DP, Pye CR, Furukawa A, Klein VG, Noland RP, Edmondson Q, Turmon AC, Hewitt WM, Schwochert J, Townsend CE, Kelly CN, Blanco MJ, Lokey RS.

J Med Chem. 2018 Dec 27;61(24):11169-11182. doi: 10.1021/acs.jmedchem.8b01259. Epub 2018 Dec 11.


Genome-Based Identification of a Plant-Associated Marine Bacterium as a Rich Natural Product Source.

Ueoka R, Bhushan A, Probst SI, Bray WM, Lokey RS, Linington RG, Piel J.

Angew Chem Int Ed Engl. 2018 Oct 26;57(44):14519-14523. doi: 10.1002/anie.201805673. Epub 2018 Aug 23.


Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach.

Nguyen QNN, Schwochert J, Tantillo DJ, Lokey RS.

Phys Chem Chem Phys. 2018 May 23;20(20):14003-14012. doi: 10.1039/c8cp01616j.


CycLS: Accurate, whole-library sequencing of cyclic peptides using tandem mass spectrometry.

Townsend C, Furukawa A, Schwochert J, Pye CR, Edmondson Q, Lokey RS.

Bioorg Med Chem. 2018 Mar 15;26(6):1232-1238. doi: 10.1016/j.bmc.2018.01.027. Epub 2018 Feb 3.


Discovery of Potent and Orally Bioavailable Macrocyclic Peptide-Peptoid Hybrid CXCR7 Modulators.

Boehm M, Beaumont K, Jones R, Kalgutkar AS, Zhang L, Atkinson K, Bai G, Brown JA, Eng H, Goetz GH, Holder BR, Khunte B, Lazzaro S, Limberakis C, Ryu S, Shapiro MJ, Tylaska L, Yan J, Turner R, Leung SSF, Ramaseshan M, Price DA, Liras S, Jacobson MP, Earp DJ, Lokey RS, Mathiowetz AM, Menhaji-Klotz E.

J Med Chem. 2017 Dec 14;60(23):9653-9663. doi: 10.1021/acs.jmedchem.7b01028. Epub 2017 Oct 30.


Reply to Skinnider and Magarvey: Rates of novel natural product discovery remain high.

Pye CR, Bertin MJ, Lokey RS, Gerwick WH, Linington RG.

Proc Natl Acad Sci U S A. 2017 Aug 1;114(31):E6273. doi: 10.1073/pnas.1711139114. Epub 2017 Jul 14. No abstract available.


Cyclic peptide natural products chart the frontier of oral bioavailability in the pursuit of undruggable targets.

Naylor MR, Bockus AT, Blanco MJ, Lokey RS.

Curr Opin Chem Biol. 2017 Jun;38:141-147. doi: 10.1016/j.cbpa.2017.04.012. Epub 2017 May 29. Review.


Retrospective analysis of natural products provides insights for future discovery trends.

Pye CR, Bertin MJ, Lokey RS, Gerwick WH, Linington RG.

Proc Natl Acad Sci U S A. 2017 May 30;114(22):5601-5606. doi: 10.1073/pnas.1614680114. Epub 2017 May 1.


Reliance of Wolbachia on High Rates of Host Proteolysis Revealed by a Genome-Wide RNAi Screen of Drosophila Cells.

White PM, Serbus LR, Debec A, Codina A, Bray W, Guichet A, Lokey RS, Sullivan W.

Genetics. 2017 Apr;205(4):1473-1488. doi: 10.1534/genetics.116.198903. Epub 2017 Feb 3.


Naphthablins B and C, Meroterpenoids Identified from the Marine Sediment-Derived Streptomyces sp. CP26-58 Using HeLa Cell-Based Cytological Profiling.

Martucci H, Campit SE, Gee SR, Bray WM, Gokey T, Cada AK, Yen TY, Minoura K, Guliaev AB, Lokey RS, Amagata T.

J Nat Prod. 2017 Mar 24;80(3):684-691. doi: 10.1021/acs.jnatprod.6b00996. Epub 2017 Jan 27.


Nonclassical Size Dependence of Permeation Defines Bounds for Passive Adsorption of Large Drug Molecules.

Pye CR, Hewitt WM, Schwochert J, Haddad TD, Townsend CE, Etienne L, Lao Y, Limberakis C, Furukawa A, Mathiowetz AM, Price DA, Liras S, Lokey RS.

J Med Chem. 2017 Mar 9;60(5):1665-1672. doi: 10.1021/acs.jmedchem.6b01483. Epub 2017 Jan 25.


Passive Membrane Permeability in Cyclic Peptomer Scaffolds Is Robust to Extensive Variation in Side Chain Functionality and Backbone Geometry.

Furukawa A, Townsend CE, Schwochert J, Pye CR, Bednarek MA, Lokey RS.

J Med Chem. 2016 Oct 27;59(20):9503-9512. Epub 2016 Oct 11.


Systematic Mapping of Chemical-Genetic Interactions in Saccharomyces cerevisiae.

Suresh S, Schlecht U, Xu W, Bray W, Miranda M, Davis RW, Nislow C, Giaever G, Lokey RS, St Onge RP.

Cold Spring Harb Protoc. 2016 Sep 1;2016(9). doi: 10.1101/pdb.top077701.


A High-Throughput Yeast Halo Assay for Bioactive Compounds.

Bray W, Lokey RS.

Cold Spring Harb Protoc. 2016 Sep 1;2016(9). doi: 10.1101/pdb.prot088047.


Stereochemistry Balances Cell Permeability and Solubility in the Naturally Derived Phepropeptin Cyclic Peptides.

Schwochert J, Lao Y, Pye CR, Naylor MR, Desai PV, Gonzalez Valcarcel IC, Barrett JA, Sawada G, Blanco MJ, Lokey RS.

ACS Med Chem Lett. 2016 Jun 6;7(8):757-61. doi: 10.1021/acsmedchemlett.6b00100. eCollection 2016 Aug 11.


A Strategy for Direct Chemical Activation of the Retinoblastoma Protein.

Pye CR, Bray WM, Brown ER, Burke JR, Lokey RS, Rubin SM.

ACS Chem Biol. 2016 May 20;11(5):1192-7. doi: 10.1021/acschembio.6b00011. Epub 2016 Feb 11.


Going Out on a Limb: Delineating The Effects of β-Branching, N-Methylation, and Side Chain Size on the Passive Permeability, Solubility, and Flexibility of Sanguinamide A Analogues.

Bockus AT, Schwochert JA, Pye CR, Townsend CE, Sok V, Bednarek MA, Lokey RS.

J Med Chem. 2015 Sep 24;58(18):7409-18. doi: 10.1021/acs.jmedchem.5b00919. Epub 2015 Sep 2.


Phenotype-Guided Natural Products Discovery Using Cytological Profiling.

Ochoa JL, Bray WM, Lokey RS, Linington RG.

J Nat Prod. 2015 Sep 25;78(9):2242-8. doi: 10.1021/acs.jnatprod.5b00455. Epub 2015 Aug 21.


Beyond cyclosporine A: conformation-dependent passive membrane permeabilities of cyclic peptide natural products.

Ahlbach CL, Lexa KW, Bockus AT, Chen V, Crews P, Jacobson MP, Lokey RS.

Future Med Chem. 2015;7(16):2121-30. doi: 10.4155/fmc.15.78. Epub 2015 Jun 12.


Peptide to Peptoid Substitutions Increase Cell Permeability in Cyclic Hexapeptides.

Schwochert J, Turner R, Thang M, Berkeley RF, Ponkey AR, Rodriguez KM, Leung SS, Khunte B, Goetz G, Limberakis C, Kalgutkar AS, Eng H, Shapiro MJ, Mathiowetz AM, Price DA, Liras S, Jacobson MP, Lokey RS.

Org Lett. 2015 Jun 19;17(12):2928-31. doi: 10.1021/acs.orglett.5b01162. Epub 2015 Jun 5.


Probing the Physicochemical Boundaries of Cell Permeability and Oral Bioavailability in Lipophilic Macrocycles Inspired by Natural Products.

Bockus AT, Lexa KW, Pye CR, Kalgutkar AS, Gardner JW, Hund KC, Hewitt WM, Schwochert JA, Glassey E, Price DA, Mathiowetz AM, Liras S, Jacobson MP, Lokey RS.

J Med Chem. 2015 Jun 11;58(11):4581-9. doi: 10.1021/acs.jmedchem.5b00128. Epub 2015 May 20.


Biosynthetic products from a nearshore-derived gram-negative bacterium enable reassessment of the kailuin depsipeptides.

Theodore CM, Lorig-Roach N, Still PC, Johnson TA, Drašković M, Schwochert JA, Naphen CN, Crews MS, Barker SA, Valeriote FA, Lokey RS, Crews P.

J Nat Prod. 2015 Mar 27;78(3):441-52. doi: 10.1021/np500840n. Epub 2015 Feb 20.


Cell-permeable cyclic peptides from synthetic libraries inspired by natural products.

Hewitt WM, Leung SS, Pye CR, Ponkey AR, Bednarek M, Jacobson MP, Lokey RS.

J Am Chem Soc. 2015 Jan 21;137(2):715-21. doi: 10.1021/ja508766b. Epub 2015 Jan 8.


Revisiting N-to-O acyl shift for synthesis of natural product-like cyclic depsipeptides.

Schwochert J, Pye C, Ahlbach C, Abdollahian Y, Farley K, Khunte B, Limberakis C, Kalgutkar AS, Eng H, Shapiro MJ, Mathiowetz AM, Price DA, Liras S, Lokey RS.

Org Lett. 2014 Dec 5;16(23):6088-91. doi: 10.1021/ol503170b. Epub 2014 Nov 20.


Selective, on-resin N-methylation of peptide N-trifluoroacetamides.

Turner RA, Hauksson NE, Gipe JH, Lokey RS.

Org Lett. 2013 Oct 4;15(19):5012-5. doi: 10.1021/ol402341u. Epub 2013 Sep 24.


Large-scale cytological profiling for functional analysis of bioactive compounds.

Woehrmann MH, Bray WM, Durbin JK, Nisam SC, Michael AK, Glassey E, Stuart JM, Lokey RS.

Mol Biosyst. 2013 Nov;9(11):2604-17. doi: 10.1039/c3mb70245f.


A high-throughput splicing assay identifies new classes of inhibitors of human and yeast spliceosomes.

Effenberger KA, Perriman RJ, Bray WM, Lokey RS, Ares M Jr, Jurica MS.

J Biomol Screen. 2013 Oct;18(9):1110-20. doi: 10.1177/1087057113493117. Epub 2013 Jun 14.


Form and function in cyclic peptide natural products: a pharmacokinetic perspective.

Bockus AT, McEwen CM, Lokey RS.

Curr Top Med Chem. 2013;13(7):821-36. Review.


Designing molecules to cross biological membranes.

Lokey RS, Liras J, Liras S, Jacobson MP.

Curr Top Med Chem. 2013;13(7):775. No abstract available.


"Function-first" lead discovery: mode of action profiling of natural product libraries using image-based screening.

Schulze CJ, Bray WM, Woerhmann MH, Stuart J, Lokey RS, Linington RG.

Chem Biol. 2013 Feb 21;20(2):285-95. doi: 10.1016/j.chembiol.2012.12.007.


Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance().

Rand AC, Leung SS, Eng H, Rotter CJ, Sharma R, Kalgutkar AS, Zhang Y, Varma MV, Farley KA, Khunte B, Limberakis C, Price DA, Liras S, Mathiowetz AM, Jacobson MP, Lokey RS.

Medchemcomm. 2012 Oct;3(10):1282-1289.


A cell-based screen reveals that the albendazole metabolite, albendazole sulfone, targets Wolbachia.

Serbus LR, Landmann F, Bray WM, White PM, Ruybal J, Lokey RS, Debec A, Sullivan W.

PLoS Pathog. 2012 Sep;8(9):e1002922. doi: 10.1371/journal.ppat.1002922. Epub 2012 Sep 20.


Structural determination of NSC 670224, synthesis of analogues and biological evaluation.

Zuckerman NB, Myers AS, Quan TK, Bray WM, Lokey RS, Hartzog GA, Konopelski JP.

ChemMedChem. 2012 May;7(5):761-5. doi: 10.1002/cmdc.201200038. Epub 2012 Feb 29.


Natural product libraries to accelerate the high-throughput discovery of therapeutic leads.

Johnson TA, Sohn J, Inman WD, Estee SA, Loveridge ST, Vervoort HC, Tenney K, Liu J, Ang KK, Ratnam J, Bray WM, Gassner NC, Shen YY, Lokey RS, McKerrow JH, Boundy-Mills K, Nukanto A, Kanti A, Julistiono H, Kardono LB, Bjeldanes LF, Crews P.

J Nat Prod. 2011 Dec 27;74(12):2545-55. doi: 10.1021/np200673b. Epub 2011 Nov 30.


On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds.

White TR, Renzelman CM, Rand AC, Rezai T, McEwen CM, Gelev VM, Turner RA, Linington RG, Leung SS, Kalgutkar AS, Bauman JN, Zhang Y, Liras S, Price DA, Mathiowetz AM, Jacobson MP, Lokey RS.

Nat Chem Biol. 2011 Sep 25;7(11):810-7. doi: 10.1038/nchembio.664.


The synthetic genetic interaction network reveals small molecules that target specific pathways in Sacchromyces cerevisiae.

Tamble CM, St Onge RP, Giaever G, Nislow C, Williams AG, Stuart JM, Lokey RS.

Mol Biosyst. 2011 Jun;7(6):2019-30. doi: 10.1039/c0mb00298d. Epub 2011 Apr 12.


An image-based 384-well high-throughput screening method for the discovery of biofilm inhibitors in Vibrio cholerae.

Peach KC, Bray WM, Shikuma NJ, Gassner NC, Lokey RS, Yildiz FH, Linington RG.

Mol Biosyst. 2011 Apr;7(4):1176-84. doi: 10.1039/c0mb00276c. Epub 2011 Jan 18.


Biostructural features of additional jasplakinolide (jaspamide) analogues.

Watts KR, Morinaka BI, Amagata T, Robinson SJ, Tenney K, Bray WM, Gassner NC, Lokey RS, Media J, Valeriote FA, Crews P.

J Nat Prod. 2011 Mar 25;74(3):341-51. doi: 10.1021/np100721g. Epub 2011 Jan 11.


Cross-species chemogenomic profiling reveals evolutionarily conserved drug mode of action.

Kapitzky L, Beltrao P, Berens TJ, Gassner N, Zhou C, Wüster A, Wu J, Babu MM, Elledge SJ, Toczyski D, Lokey RS, Krogan NJ.

Mol Syst Biol. 2010 Dec 21;6:451. doi: 10.1038/msb.2010.107.


Direct conversion of resin-bound peptides to C-terminal esters.

Turner RA, Weber RJ, Lokey RS.

Org Lett. 2010 Apr 16;12(8):1852-5. doi: 10.1021/ol100471k.


New structures and bioactivity properties of jasplakinolide (jaspamide) analogues from marine sponges.

Robinson SJ, Morinaka BI, Amagata T, Tenney K, Bray WM, Gassner NC, Lokey RS, Crews P.

J Med Chem. 2010 Feb 25;53(4):1651-61. doi: 10.1021/jm9013554.


A beta-carboline alkaloid from the Papua New Guinea marine sponge hyrtios reticulatus.

Inman WD, Bray WM, Gassner NC, Lokey RS, Tenney K, Shen YY, Tendyke K, Suh T, Crews P.

J Nat Prod. 2010 Feb 26;73(2):255-7. doi: 10.1021/np9005426.


Extended peptoids: a new class of oligomers based on aromatic building blocks.

Combs DJ, Lokey RS.

Tetrahedron Lett. 2007 Apr 9;48(15):2679-2682.


Click chemistry as a macrocyclization tool in the solid-phase synthesis of small cyclic peptides.

Turner RA, Oliver AG, Lokey RS.

Org Lett. 2007 Nov 22;9(24):5011-4. Epub 2007 Oct 23.


Pinpointing pseurotins from a marine-derived Aspergillus as tools for chemical genetics using a synthetic lethality yeast screen.

Boot CM, Gassner NC, Compton JE, Tenney K, Tamble CM, Lokey RS, Holman TR, Crews P.

J Nat Prod. 2007 Oct;70(10):1672-5. Epub 2007 Oct 12.


Uncovering genetic relationships using small molecules that selectively target yeast cell cycle mutants.

Nehil MT, Tamble CM, Combs DJ, Kellogg DR, Lokey RS.

Chem Biol Drug Des. 2007 Apr;69(4):258-64.


A practical solid-phase synthesis of Glu7-phalloidin and entry into fluorescent F-actin-binding reagents.

Schuresko LA, Lokey RS.

Angew Chem Int Ed Engl. 2007;46(19):3547-9. No abstract available.


Accelerating the discovery of biologically active small molecules using a high-throughput yeast halo assay.

Gassner NC, Tamble CM, Bock JE, Cotton N, White KN, Tenney K, St Onge RP, Proctor MJ, Giaever G, Nislow C, Davis RW, Crews P, Holman TR, Lokey RS.

J Nat Prod. 2007 Mar;70(3):383-90. Epub 2007 Feb 10.

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