Verdonk ML - Search Results

1

Identification of inhibitors of protein kinase B using fragment-based lead discovery.

Saxty G, Woodhead SJ, Berdini V, Davies TG, Verdonk ML, Wyatt PG, Boyle RG, Barford D, Downham R, Garrett MD, Carr RA. Saxty G, et al. Among authors: verdonk ml. J Med Chem. 2007 May 17;50(10):2293-6. doi: 10.1021/jm070091b. Epub 2007 Apr 24. J Med Chem. 2007. PMID: 17451234

2

Identification of 4-(4-aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidines as selective inhibitors of protein kinase B through fragment elaboration.

Caldwell JJ, Davies TG, Donald A, McHardy T, Rowlands MG, Aherne GW, Hunter LK, Taylor K, Ruddle R, Raynaud FI, Verdonk M, Workman P, Garrett MD, Collins I. Caldwell JJ, et al. J Med Chem. 2008 Apr 10;51(7):2147-57. doi: 10.1021/jm701437d. Epub 2008 Mar 18. J Med Chem. 2008. PMID: 18345609

3

A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development.

Gill AL, Verdonk M, Boyle RG, Taylor R. Gill AL, et al. Curr Top Med Chem. 2007;7(14):1408-22. doi: 10.2174/156802607781696819. Curr Top Med Chem. 2007. PMID: 17692029 Review.

4

A structural comparison of inhibitor binding to PKB, PKA and PKA-PKB chimera.

Davies TG, Verdonk ML, Graham B, Saalau-Bethell S, Hamlett CC, McHardy T, Collins I, Garrett MD, Workman P, Woodhead SJ, Jhoti H, Barford D. Davies TG, et al. Among authors: verdonk ml. J Mol Biol. 2007 Mar 30;367(3):882-94. doi: 10.1016/j.jmb.2007.01.004. Epub 2007 Jan 9. J Mol Biol. 2007. PMID: 17275837

5

Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.

Norton D, Bonnette WG, Callahan JF, Carr MG, Griffiths-Jones CM, Heightman TD, Kerns JK, Nie H, Rich SJ, Richardson C, Rumsey W, Sanchez Y, Verdonk ML, Willems HMG, Wixted WE, Wolfe L 3rd, Woolford AJ, Wu Z, Davies TG. Norton D, et al. Among authors: verdonk ml. J Med Chem. 2021 Nov 11;64(21):15949-15972. doi: 10.1021/acs.jmedchem.1c01351. Epub 2021 Oct 27. J Med Chem. 2021. PMID: 34705450

6

Virtual screening using protein-ligand docking: avoiding artificial enrichment.

Verdonk ML, Berdini V, Hartshorn MJ, Mooij WT, Murray CW, Taylor RD, Watson P. Verdonk ML, et al. J Chem Inf Comput Sci. 2004 May-Jun;44(3):793-806. doi: 10.1021/ci034289q. J Chem Inf Comput Sci. 2004. PMID: 15154744

7

Protein-ligand binding affinity predictions by implicit solvent simulations: a tool for lead optimization?

Michel J, Verdonk ML, Essex JW. Michel J, et al. Among authors: verdonk ml. J Med Chem. 2006 Dec 14;49(25):7427-39. doi: 10.1021/jm061021s. J Med Chem. 2006. PMID: 17149872

8

Diverse, high-quality test set for the validation of protein-ligand docking performance.

Hartshorn MJ, Verdonk ML, Chessari G, Brewerton SC, Mooij WT, Mortenson PN, Murray CW. Hartshorn MJ, et al. Among authors: verdonk ml. J Med Chem. 2007 Feb 22;50(4):726-41. doi: 10.1021/jm061277y. J Med Chem. 2007. PMID: 17300160

9

Protein-Ligand Informatics Force Field (PLIff): Toward a Fully Knowledge Driven "Force Field" for Biomolecular Interactions.

Verdonk ML, Ludlow RF, Giangreco I, Rathi PC. Verdonk ML, et al. J Med Chem. 2016 Jul 28;59(14):6891-902. doi: 10.1021/acs.jmedchem.6b00716. Epub 2016 Jul 7. J Med Chem. 2016. PMID: 27353137

10

Predicting "Hot" and "Warm" Spots for Fragment Binding.

Rathi PC, Ludlow RF, Hall RJ, Murray CW, Mortenson PN, Verdonk ML. Rathi PC, et al. Among authors: verdonk ml. J Med Chem. 2017 May 11;60(9):4036-4046. doi: 10.1021/acs.jmedchem.7b00366. Epub 2017 Apr 21. J Med Chem. 2017. PMID: 28376303

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