| 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 computational biology 10 (4), e1003571, 2014 | 592 | 2014 |
| 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 | 562 | 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 | 527 | 2008 |
| 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 | 382 | 2011 |
| 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 | 351 | 2010 |
| 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 | 319 | 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 | 283 | 2005 |
| Binding site detection and druggability index from first principles J Seco, FJ Luque, X Barril Journal of medicinal chemistry 52 (8), 2363-2371, 2009 | 261 | 2009 |
| 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 | 260 | 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 | 241 | 2005 |
| 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 | 222 | 2011 |
| 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 | 201 | 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 | 186 | 2004 |
| 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 Ríos, A Samadi, M Bartolini, ... Journal of medicinal chemistry 52 (9), 2724-2732, 2009 | 177 | 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 | 177 | 2002 |
| 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 | 174 | 2007 |
| 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 Munoz-Torrero, A Badia, ... Journal of medicinal chemistry 42 (17), 3227-3242, 1999 | 174 | 1999 |
| Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites D Alvarez-Garcia, X Barril Journal of medicinal chemistry 57 (20), 8530-8539, 2014 | 132 | 2014 |
| 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 | 120 | 2006 |
| Protein flexibility and ligand recognition: challenges for molecular modeling F Spyrakis, A BidonChanal, X Barril, F Javier Luque Current topics in medicinal chemistry 11 (2), 192-210, 2011 | 110 | 2011 |
Javier LuqueUniversity of Barcelona - Institut of BiomedicineEmail được xác minh tại ub.edu
