|NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis|
SA Eccles, A Massey, FI Raynaud, SY Sharp, G Box, M Valenti, ...
Cancer research 68 (8), 2850-2860, 2008
|4, 5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer|
PA Brough, W Aherne, X Barril, J Borgognoni, K Boxall, JE Cansfield, ...
Journal of medicinal chemistry 51 (2), 196-218, 2008
|Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms|
L Wright, X Barril, B Dymock, L Sheridan, A Surgenor, M Beswick, ...
Chemistry & biology 11 (6), 775-785, 2004
|Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design|
BW Dymock, X Barril, PA Brough, JE Cansfield, A Massey, E McDonald, ...
Journal of medicinal chemistry 48 (13), 4212-4215, 2005
|rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids|
S Ruiz-Carmona, D Alvarez-Garcia, N Foloppe, AB Garmendia-Doval, ...
PLoS Comput Biol 10 (4), e1003571, 2014
|New tacrine− huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease|
P Camps, R El Achab, J Morral, D Muñoz-Torrero, A Badia, JE Baños, ...
Journal of medicinal chemistry 43 (24), 4657-4666, 2000
|Unveiling the full potential of flexible receptor docking using multiple crystallographic structures|
X Barril, SD Morley
Journal of medicinal chemistry 48 (13), 4432-4443, 2005
|Understanding and predicting druggability. A high-throughput method for detection of drug binding sites|
P Schmidtke, X Barril
Journal of medicinal chemistry 53 (15), 5858-5867, 2010
|Binding site detection and druggability index from first principles|
J Seco, FJ Luque, X Barril
Journal of medicinal chemistry 52 (8), 2363-2371, 2009
|MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories|
P Schmidtke, A Bidon-Chanal, FJ Luque, X Barril
Bioinformatics 27 (23), 3276-3285, 2011
|Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design|
P Schmidtke, FJ Luque, JB Murray, X Barril
Journal of the American Chemical Society 133 (46), 18903-18910, 2011
|Synthesis, in Vitro Pharmacology, and Molecular Modeling of Very Potent Tacrine− Huperzine A Hybrids as Acetylcholinesterase Inhibitors of Potential Interest for the Treatment …|
P Camps, R El Achab, DM Görbig, J Morral, D Muñoz-Torrero, A Badia, ...
Journal of medicinal chemistry 42 (17), 3227-3242, 1999
|Combining Hit Identification Strategies: Fragment-Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-d]pyrimidine Inhibitors of the Hsp90 Molecular …|
PA Brough, X Barril, J Borgognoni, P Chene, NGM Davies, B Davis, ...
Journal of medicinal chemistry 52 (15), 4794-4809, 2009
|3D Structure of Torpedo californica Acetylcholinesterase Complexed with Huprine X at 2.1 Å Resolution: Kinetic and Molecular Dynamic Correlates,|
H Dvir, DM Wong, M Harel, X Barril, M Orozco, FJ Luque, ...
Biochemistry 41 (9), 2970-2981, 2002
|Tacripyrines, the first tacrine− dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer’s disease|
J Marco-Contelles, R León, C de los Rios, A Samadi, M Bartolini, ...
Journal of medicinal chemistry 52 (9), 2724-2732, 2009
|Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets|
N Baurin, F Aboul-Ela, X Barril, B Davis, M Drysdale, B Dymock, H Finch, ...
Journal of chemical information and computer sciences 44 (6), 2157-2166, 2004
|Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues|
SY Sharp, C Prodromou, K Boxall, MV Powers, JL Holmes, G Box, ...
Molecular cancer therapeutics 6 (4), 1198-1211, 2007
|4-Amino derivatives of the Hsp90 inhibitor CCT018159|
X Barril, MC Beswick, A Collier, MJ Drysdale, BW Dymock, A Fink, K Grant, ...
Bioorganic & medicinal chemistry letters 16 (9), 2543-2548, 2006
|Structure-based discovery of a new class of Hsp90 inhibitors|
X Barril, P Brough, M Drysdale, RE Hubbard, A Massey, A Surgenor, ...
Bioorganic & medicinal chemistry letters 15 (23), 5187-5191, 2005
|Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins|
X Barril, C Aleman, M Orozco, FJ Luque
Proteins: Structure, Function, and Bioinformatics 32 (1), 67-79, 1998