Publications
2008
Frederickson et al
(2008) Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J. Med. Chem., 51 (2), 183–186, 2008. (Web Release date Dec 29 2007)
2007
P. Day, et al
(2007) Structure of a CBS-domain pair from the regulatory 1 subunit of human AMPK in complex with AMP and ZMP
Acta Cryst. (2007). D63, 587-596
Christopher W. Murray et al
(2007) Application of Fragment Screening by X-ray Crystallography to Beta-Secretase
J. Med. Chem.; 2007; 50(6) pp 1116 - 1123
Miles Congreve et al
(2007) Application of Fragment Screening by X-ray Crystallography to the Discovery of Aminopyridines as Inhibitors of Beta -Secretase
J. Med. Chem.; 2007; 50(6) pp 1124 - 1132
Michael J. Hartshorn, et al
(2007) Diverse, High-Quality Test Set for the Validation of Protein-Ligand Docking Performance
J.Med Chem, Vol 50: No 4, p 726-741
Jhoti Harren , Leach, Andrew (Eds.)
(2007) Structure Based Drug Discovery
Springer: 2007, XII, 252 p., Hardcover, ISBN: 978-1-4020-4406-9
2006
Davies Thomas G., et al
(2006) Pyramid: An integrated platform for fragment-based drug discovery
Fragment-based approaches in drug discovery: Volume 34, Chapter 10, pp193-214. Edited by W Jahnke and D. A. Erlanson. WILEY-VCG Verlag GmbH & Co. KGaA, Weinheim
Murray C. W., , Verdonk et al
(2006) Entropic consequences of linking ligands
Fragment-based approaches in drug discovery: Volume 34, Chapter 3, P55-66. Edited by W Jahnke and D. A. Erlanson. WILEY-VCG Verlag GmbH & Co. KGaA, Weinheim
Mooij W. T. M. et al
(2006) Automated Protein-Ligand Crystallography for Structure-Based Drug Design
ChemMedChem, vol. 1 (8) pp827-38
Howard, N., et al
(2006) Application of fragment screening and fragment linking to the discovery of novel Thrombin inhibitors
J. Med. Chem. 2006, 49(4), 1346-1355
2005
Hartshorn, M.J., et al
(2005) Fragment-based lead discovery using X-ray crystallography
J. Med. Chem, 48 (2) pp 403-413
Gill, A.L., et al
(2005) Identification of Novel p38 MAP Kinase Inhibitors Using Fragment-Based Lead Generation.
J. Med. Chem. 2005, 48(2) pp 414 - 426
Kirton, S.B., et al
(2005) Prediction of binding modes for ligands in the cytochromes P450 and other heme-containing proteins.
Proteins 2005, 58, 836-844
Gill, A., et al
(2005) The Discovery of Novel Protein Kinase Inhibitors by Using Fragment-Based High-Throughput X-Ray Crystallography
ChemBioChem
Robin A.E. Carr Miles Congreve, Christopher W. Murray , David C. Rees
(2005) Fragment-based lead discovery: leads by design
Drug Discovery Today, Volume 10, Issue 14 , 15 July 2005, Pages 987-992
Miles Congreve, Christopher W. Murray and Tom L. Blundell
(2005) Keynote review: Structural biology and drug discovery
Drug Discovery Today, Volume 10, Issue 13 , 1 July 2005, Pages 895-907
Thompson N., Lyons J.
(2005) Recent Progress in targetting the Raf-MEK-ERK Pathway with Inhibitors in Cancer Drug Discovery
Current Opinions in Pharmacology, 2005, 5, 350-356
2004
Rees, D.C., et al
(2004) Fragment Based Lead Discovery
Nature Reviews Drug Discovery, 2004, Vol 3 660-672
Williams, P. A., et al
(2004) Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone,
Science 2004 Jul 30:305(5684): 683-686
Patel, S., et al
(2004) Apo and Inhibitor Complex Structures of BACE (β-secretase).
J. Mol. Biol. 2004, 343, 407-416
Tickle, I., et al
(2004) High Throughput Protein Crystallography and Drug Discovery.
Chem. Soc. Rev. 2004, 33, 558-565.
Gill, A. L.,
(2004) New lead generation strategies for protein kinase inhibitors - fragment based screening approaches
Mini-Reviews in Medicinal Chemistry (2004), 4(3), 301-311
Verdonk M. L. , Hartshorn, M. J.
(2004) Structure-guided fragment screening for lead discovery.
Curr. Opin. Drug Discov. Devel. 2004, 7, 404-410.
Verdonk, M. L., et al
(2004) Virtual screening using protein-ligand docking: avoiding artificial enrichment.
J. Chem. Inf. Comput. Sci. 2004, 44, 793-806.
2003
Williams, P.A., et al
(2003) Crystal structure of human cytochrome P450 2C9 with bound warfarin,
Nature, 2003 Jul 24;424(6947): 464-8
van Montfort, R.L.M., et al
(2003) Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 2003, June 12; 423: 773-777
Congreve, M.S. et al
(2003) A Rule of Three for fragment-based lead discovery?
Drug Discovery Today, Vol 8, Issue 19, 1 October 2003, 876-877
Congreve, M. S. et al
(2003) Detection of ligands from a dynamic combinatorial library by X-ray crystallography
Angewandte Chemie, International Edition (2003 ), 42(37), 4479-4482
Hartshorn, MJ.
(2003) AstexViewer™: a visualisation aid for structure-based drug design.
J Comput-Aided Drug Des 16: 871-881
Verdonk, M. L., et al
(2003) Improved protein-ligand docking using GOLD.
Proteins 2003, 52, 609-623.
Birch, L., et al
(2003) Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase.
J Comput-Aided Drug Des 16: 855-869
Watson P. Verdonk, M. , Hartshorn M.J.
(2003) A web-based platform for virtual screening
Journal of Molecular Graphic. & Modelling 22: 71-82
Sharff A. , Jhoti, H.
(2003) High-throughput crystallography to enhance drug discovery.
Curr Opp Chem Biol 7, 340-345
Frederickson M., Vuillard, L. et al
(2003) Novel selenium containing non-detergent sulphobetaines
Tetrahedron Letters, Volume 44, Issue 43, 20 October 2003, Pages 7925-7928
Yon J. , Jhoti, H.
(2003) High-throughput structural genomics and proteomics: where are we now?
Targets (2003 ), 2(5), 201-207
2002
Blundell T.L., Jhoti, H. et al
(2002) High-throughput crystallography for lead discovery in drug design.
Nature Reviews Drug Discovery 1: 45-54
Carr R. , Hann, M.
(2002) The right road to drug discovery?
Modern Drug Discovery April: 45-48.
Carr R. , Jhoti, H.
(2002) Structure-based screening of low affinity compounds.
Drug Disc Today 7 (9): 522-527
Murray C.W. , Verdonk, M.L.
(2002) The consequences of translational and rotational entropy lost by small molecules on binding to proteins.
J Comput-Aided Mol Des 16: 741-753.
2001
Jhoti, H.
(2001) High-throughput structural proteomics using X-rays.
Trends in Biotechnology 19 (10): S67-S71
Jhoti H.
(2001) Structural genomics - lessons to be learnt.
Drug Disc Today 6 (24): 1261-1262