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1.

A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor α agonists.

Patil, Rahul; Mohanty, Biswaranjan; Liu, Bonan; Chandrashekaran, Indu R; Headey, Stephen J; Williams, Martin L; Clements, Craig S; Ilyichova, Olga; Doak, Bradley C; Genissel, Patrick; Weaver, Richard J; Vuillard, Laurent; Halls, Michelle L; Porter, Christopher J H; Scanlon, Martin J.

J Biol Chem ; 294(10): 3720-3734, 2019 03 08.

Artículo en Inglés | MEDLINE | ID: mdl-30598509

2.

NMR fragment screening reveals a novel small molecule binding site near the catalytic surface of the disulfide-dithiol oxidoreductase enzyme DsbA from Burkholderia pseudomallei.

Nebl, Stefan; Alwan, Wesam S; Williams, Martin L; Sharma, Gaurav; Taylor, Ashley; Doak, Bradley C; Wilde, Karyn L; McMahon, Róisín M; Halili, Maria A; Martin, Jennifer L; Capuano, Ben; Fenwick, R Bryn; Mohanty, Biswaranjan; Scanlon, Martin J.

J Biomol NMR ; 74(10-11): 595-611, 2020 Nov.

Artículo en Inglés | MEDLINE | ID: mdl-32761504

3.

Drug Syntheses Beyond the Rule of 5.

Tyagi, Mohit; Begnini, Fabio; Poongavanam, Vasanthanathan; Doak, Bradley C; Kihlberg, Jan.

Chemistry ; 26(1): 49-88, 2020 Jan 02.

Artículo en Inglés | MEDLINE | ID: mdl-31483909

4.

Structural and biochemical insights into the disulfide reductase mechanism of DsbD, an essential enzyme for neisserial pathogens.

Smith, Roxanne P; Mohanty, Biswaranjan; Mowlaboccus, Shakeel; Paxman, Jason J; Williams, Martin L; Headey, Stephen J; Wang, Geqing; Subedi, Pramod; Doak, Bradley C; Kahler, Charlene M; Scanlon, Martin J; Heras, Begoña.

J Biol Chem ; 293(43): 16559-16571, 2018 10 26.

Artículo en Inglés | MEDLINE | ID: mdl-30181210

5.

Structural and conformational determinants of macrocycle cell permeability.

Over, Björn; Matsson, Pär; Tyrchan, Christian; Artursson, Per; Doak, Bradley C; Foley, Michael A; Hilgendorf, Constanze; Johnston, Stephen E; Lee, Maurice D; Lewis, Richard J; McCarren, Patrick; Muncipinto, Giovanni; Norinder, Ulf; Perry, Matthew W D; Duvall, Jeremy R; Kihlberg, Jan.

Nat Chem Biol ; 12(12): 1065-1074, 2016 12.

Artículo en Inglés | MEDLINE | ID: mdl-27748751

6.

Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.

Mohanty, Biswaranjan; Williams, Martin L; Doak, Bradley C; Vazirani, Mansha; Ilyichova, Olga; Wang, Geqing; Bermel, Wolfgang; Simpson, Jamie S; Chalmers, David K; King, Glenn F; Mobli, Mehdi; Scanlon, Martin J.

J Biomol NMR ; 66(3): 195-208, 2016 11.

Artículo en Inglés | MEDLINE | ID: mdl-27778134

7.

Application of fragment-based screening to the design of inhibitors of Escherichia coli DsbA.

Adams, Luke A; Sharma, Pooja; Mohanty, Biswaranjan; Ilyichova, Olga V; Mulcair, Mark D; Williams, Martin L; Gleeson, Ellen C; Totsika, Makrina; Doak, Bradley C; Caria, Sofia; Rimmer, Kieran; Horne, James; Shouldice, Stephen R; Vazirani, Mansha; Headey, Stephen J; Plumb, Brent R; Martin, Jennifer L; Heras, Begoña; Simpson, Jamie S; Scanlon, Martin J.

Angew Chem Int Ed Engl ; 54(7): 2179-84, 2015 Feb 09.

Artículo en Inglés | MEDLINE | ID: mdl-25556635

8.

Erratum: Structural and conformational determinants of macrocycle cell permeability.

Over, Björn; Matsson, Pär; Tyrchan, Christian; Artursson, Per; Doak, Bradley C; Foley, Michael A; Hilgendorf, Constanze; Johnston, Stephen E; Lee, Maurice D; Lewis, Richard J; McCarren, Patrick; Muncipinto, Giovanni; Norinder, Ulf; Perry, Matthew W D; Duvall, Jeremy R; Kihlberg, Jan.

Nat Chem Biol ; 13(8): 922, 2017 Jul 18.

Artículo en Inglés | MEDLINE | ID: mdl-28853740

9.

Fluoromethylketone-Fragment Conjugates Designed as Covalent Modifiers of EcDsbA are Atypical Substrates.

Doak, Bradley C; Whitehouse, Rebecca L; Rimmer, Kieran; Williams, Martin; Heras, Begoña; Caria, Sofia; Ilyichova, Olga; Vazirani, Mansha; Mohanty, Biswaranjan; Harper, Jason B; Scanlon, Martin Joseph; Simpson, Jamie S.

ChemMedChem ; : e202300684, 2024 May 14.

Artículo en Inglés | MEDLINE | ID: mdl-38742480

10.

Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores.

Whitehouse, Rebecca L; Alwan, Wesam S; Ilyichova, Olga V; Taylor, Ashley J; Chandrashekaran, Indu R; Mohanty, Biswaranjan; Doak, Bradley C; Scanlon, Martin J.

RSC Med Chem ; 14(1): 135-143, 2023 Jan 25.

Artículo en Inglés | MEDLINE | ID: mdl-36760747

11.

Rapid Elaboration of Fragments into Leads Applied to Bromodomain-3 Extra-Terminal Domain.

Adams, Luke A; Wilkinson-White, Lorna E; Gunzburg, Menachem J; Headey, Stephen J; Mohanty, Biswaranjan; Scanlon, Martin J; Capuano, Ben; Mackay, Joel P; Doak, Bradley C.

J Med Chem ; 66(8): 5859-5872, 2023 04 27.

Artículo en Inglés | MEDLINE | ID: mdl-37071570

12.

Methyl probes in proteins for determining ligand binding mode in weak protein-ligand complexes.

Mohanty, Biswaranjan; Orts, Julien; Wang, Geqing; Nebl, Stefan; Alwan, Wesam S; Doak, Bradley C; Williams, Martin L; Heras, Begoña; Mobli, Mehdi; Scanlon, Martin J.

Sci Rep ; 12(1): 11231, 2022 07 04.

Artículo en Inglés | MEDLINE | ID: mdl-35789157

13.

Selective Binding of Small Molecules to Vibrio cholerae DsbA Offers a Starting Point for the Design of Novel Antibacterials.

Wang, Geqing; Mohanty, Biswaranjan; Williams, Martin L; Doak, Bradley C; Dhouib, Rabeb; Totsika, Makrina; McMahon, Róisín M; Sharma, Gaurav; Zheng, Dan; Bentley, Matthew R; Ka-Yan Chin, Yanni; Horne, James; Chalmers, David K; Heras, Begoña; Scanlon, Martin J.

ChemMedChem ; 17(6): e202100673, 2022 03 18.

Artículo en Inglés | MEDLINE | ID: mdl-34978144

14.

Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL_X).

Bentley, Matthew R; Ilyichova, Olga V; Wang, Geqing; Williams, Martin L; Sharma, Gaurav; Alwan, Wesam S; Whitehouse, Rebecca L; Mohanty, Biswaranjan; Scammells, Peter J; Heras, Begoña; Martin, Jennifer L; Totsika, Makrina; Capuano, Ben; Doak, Bradley C; Scanlon, Martin J.

J Med Chem ; 63(13): 6863-6875, 2020 07 09.

Artículo en Inglés | MEDLINE | ID: mdl-32529824

15.

Cyclophilin Succumbs to a Macrocyclic Chameleon.

Doak, Bradley C; Kihlberg, Jan.

J Med Chem ; 61(21): 9469-9472, 2018 11 08.

Artículo en Inglés | MEDLINE | ID: mdl-30359012

16.

Opportunities and guidelines for discovery of orally absorbed drugs in beyond rule of 5 space.

Poongavanam, Vasanthanathan; Doak, Bradley C; Kihlberg, Jan.

Curr Opin Chem Biol ; 44: 23-29, 2018 06.

Artículo en Inglés | MEDLINE | ID: mdl-29803972

17.

Design of a Fragment-Screening Library.

Taylor, Ashley; Doak, Bradley C; Scanlon, Martin J.

Methods Enzymol ; 610: 97-115, 2018.

Artículo en Inglés | MEDLINE | ID: mdl-30390807

18.

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5.

Rossi Sebastiano, Matteo; Doak, Bradley C; Backlund, Maria; Poongavanam, Vasanthanathan; Over, Björn; Ermondi, Giuseppe; Caron, Giulia; Matsson, Pär; Kihlberg, Jan.

J Med Chem ; 61(9): 4189-4202, 2018 05 10.

Artículo en Inglés | MEDLINE | ID: mdl-29608068

19.

The ways and means of fragment-based drug design.

Doak, Bradley C; Norton, Raymond S; Scanlon, Martin J.

Pharmacol Ther ; 167: 28-37, 2016 11.

Artículo en Inglés | MEDLINE | ID: mdl-27452339

20.

Cell permeability beyond the rule of 5.

Matsson, Pär; Doak, Bradley C; Over, Björn; Kihlberg, Jan.

Adv Drug Deliv Rev ; 101: 42-61, 2016 06 01.

Artículo en Inglés | MEDLINE | ID: mdl-27067608

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