Selected Publications

Ruiz-Carmona, Sergio; Schmidtke, Peter; Luque, Javier; Baker, Lisa; Matassova, Natalia; Davis, Ben; Roughley, Stephen; Murray, James; Hubbard, Rod; Barril, Xavier

Dynamic undocking and the quasi-bound state as tools for drug discovery

Nature Chemistry, 9 (3), pp. 201–206 , 2016, ISSN: 1755-4349, (Link to tutorial: www.ub.edu/bl/undocking).

(Abstract | Links | BibTeX)

Ruiz-Carmona, Sergio; Alvarez-Garcia, Daniel; Foloppe, Nicolas; a. Garmendia-Doval, Beatriz; Juhos, Szilveszter; Schmidtke, Peter; Barril, Xavier; Hubbard, Roderick; Morley, David

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

PLoS Computational Biology, 10 (4), pp. e1003571, 2014, ISSN: 1553-7358.

(Links | BibTeX)

Álvarez-García, Daniel; Barril, Xavier

Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites

Journal of Medicinal Chemistry, (57), 2014.

(Links | BibTeX)

Schmidtke, Peter; Luque, Javier; Murray, James; Barril, Xavier

Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design.

Journal of the American Chemical Society, 133 (46), pp. 18903–10, 2011, ISSN: 1520-5126.

(Abstract | Links | BibTeX)

Schmidtke, Peter; Barril, Xavier

Understanding and predicting druggability. A high-throughput method for detection of drug binding sites.

Journal of medicinal chemistry, 53 (15), pp. 5858–67, 2010, ISSN: 1520-4804.

(Abstract | Links | BibTeX)

Seco, Jesus; Luque, Javier; Barril, Xavier

Binding site detection and druggability index from first principles.

Journal of medicinal chemistry, 52 (8), pp. 2363–71, 2009, ISSN: 1520-4804.

(Abstract | Links | BibTeX)

 

All Publications

Rachman, Moira; Piticchio, Serena; Majewski, Maciej; Barril, Xavier

Fragment-to-lead tailored in silico design

Drug Discovery Today: Technologies, pp. 1740-6749, 2021.

(Abstract | Links | BibTeX)

Barril, Dylan Serillon; Carles Bo; Xavier

Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge

Journal of Computer-Aided Molecular Design , (35), pp. 209-222, 2021.

(Abstract | Links | BibTeX)

Rachman, Moira; Bajusz, Dávid; Hetényi, Anasztázia; Scarpino, Andrea; Merő, Balázs; Egyed, Attila; Buday, László; Barril, Xavier; Keserű, György

Discovery of a novel kinase hinge binder fragment by dynamic undocking

RSC Med. Chem., 2020.

(Abstract | Links | BibTeX)

Majewski, Maciej; Barril, Xavier

Structural Stability Predicts the Binding Mode of Protein–Ligand Complexes

Journal of Chemical Information and Modeling, 0 (0), pp. null, 2020, (PMID: 32052965).

(Abstract | Links | BibTeX)

Estarellas, Carolina; Scaffidi, Salvatore; Saladino, Giorgio; Spyrakis, Francesca; Franzoni, Lorella; Galdeano, Carles; Bidon-Chanal, Axel; Gervasio, Francesco Luigi; Luque, Javier

Modulating Ligand Dissociation Through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers

The journal of Physical Chemistry Letters, 2019.

(Abstract | Links | BibTeX)

Majewski, Maciej; Ruiz-Carmona, Sergio; Barril, Xavier

An investigation of structural stability in protein-ligand complexes reveals the balance between order and disorder

Communications Chemistry, 2 ( 110), 2019, ISSN: 2399-3669.

(Abstract | Links | BibTeX)

Rachman Moira; Scarpino, Andrea; Bajusz Dávid; Pálfy Gyula; Vida István; Perczel András; Barril Xavier; Keserű György

DUckCov: a Dynamic Undocking-Based Virtual Screening Protocol for Covalent Binders

ChemMedChem, 2019, (PMID: 30786178).

(Abstract | Links | BibTeX)

Rachman Moira; Barril, Xavier; Hubbard Roderick

Predicting how drug molecules bind to their protein targets.

Current Opinion in Pharmacology, 42 , pp. 34-39, 2018, ISSN: 1471-4892.

(Abstract | Links | BibTeX)

Barril, Xavier

Computer-aided drug design: time to play with novel chemical matter

Expert Opinion on Drug Discovery, 12 (10), pp. 977-980, 2017, (PMID: 28756685).

(Links | BibTeX)

Westermaier Yvonne; Ruiz-Carmona, Sergio; Theret Isabelle; Perron-Sierra Françoise; Poissonnet Guillaume; Dacquet Catherine; Boutin Jean Ducrot Pierre; Barril Xavier

Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR

Journal of Computer-Aided Molecular Design, 2017, ISSN: 1573-4951.

(Abstract | Links | BibTeX)

Radusky Leandro; Ruiz-Carmona, Sergi; Modenutti Carlo; Barril Xavier; Turjanski Adrian Martí Marcelo

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening

Journal of Chemical Information and Modeling, 0 (0), 2017, (PMID: 28700230).

(Links | BibTeX)

Arcon Juan Pablo; Defelipe, Lucas Alfredo; Modenutti Carlos Pablo; Lopez Elias Daniel; Alvarez-Garcia Daniel; Barril Xavier; Turjanski Adrian Gustavo; Marti, Marcelo

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions

Journal of Chemical Information and Modeling, AOP , 2017, ISSN: 1549-9596.

(Abstract | Links | BibTeX)

Galdeano, Carles

Drugging the undruggable: targeting challenging E3 ligases for personalized medicine

Future Medicinal Chemistry, 9 (4), pp. 347-350, 2017, ISSN: 1756-8919.

(Links | BibTeX)

Arimany-Nardi Cristina; Claudio-Montero, Ana Maria; Viel-Oliva Albert; Schmidtke Peter; Estarellas Carolina; Barril Xavier; Bidon-Chanal Axel; Pastor-Anglada Marçal

Identification and Characterization of a Secondary Sodium-Binding Site and the Main Selectivity Determinants in the Human Concentrative Nucleoside Transporter 3

Molecular Pharmaceutics, 14 (6), pp. 1980-1987, 2017, (PMID: 28441873).

(Links | BibTeX)

Duran-Frigola, Miquel; Siragusa, Lydia; Ruppin, Eytan; Barril, Xavier; Cruciani, Gabriele; Aloy, Patrick

Detecting similar binding pockets to enable systems polypharmacology

PLOS Computational Biology, 13 (6), pp. 1-18, 2017.

(Abstract | Links | BibTeX)

Ruiz-Carmona, Sergio; Schmidtke, Peter; Luque, Javier; Baker, Lisa; Matassova, Natalia; Davis, Ben; Roughley, Stephen; Murray, James; Hubbard, Rod; Barril, Xavier

Dynamic undocking and the quasi-bound state as tools for drug discovery

Nature Chemistry, 9 (3), pp. 201–206 , 2016, ISSN: 1755-4349, (Link to tutorial: www.ub.edu/bl/undocking).

(Abstract | Links | BibTeX)

Ruiz-Carmona, Sergio; Barril, Xavier

Docking-undocking combination applied to the D3R Grand Challenge 2015

Journal of Computer-Aided Molecular Design, 30 (9), pp. 805–815, 2016, ISSN: 1573-4951.

(Abstract | Links | BibTeX)

Hahn-Herrera, Otto; Salcedo, Guillermo; Barril, Xavier; García-Hernández, Enrique

Inherent conformational flexibility of F1-ATPase α-subunit

Biochimica et Biophysica Acta (BBA) - Bioenergetics, 1857 (9), pp. 1392 - 1402, 2016, ISSN: 0005-2728.

(Links | BibTeX)

Barril, Xavier; Danielsson, Helena

Binding kinetics in drug discovery

Drug Discovery Today: Technologies, 17 , pp. 35–36, 2015, ISSN: 17406749.

(Links | BibTeX)

Estupiñán, Mónica; Álvarez-García, Daniel; Barril, Xavier; Diaz, Pilar; Manresa, Angeles

In Silico/In Vivo Insights into the Functional and Evolutionary Pathway of Pseudomonas aeruginosa Oleate-Diol Synthase. Discovery of a New Bacterial Di-Heme Cytochrome C Peroxidase Subfamily

Plos One, 10 (7), pp. e0131462, 2015, ISSN: 1932-6203.

(Links | BibTeX)

Bayó-Puxan, Núria; Rodríguez-Mias, Ricard; Goldflam, Michael; Kotev, Martin; Ciudad, Sonia; Hipolito, Christopher; Varese, Monica; Suga, Hiroaki; Campos-Olivas, Ramón; Barril, Xavier; Guallar, Víctor; Teixidó, Meritxell; García, Jesús; Giralt, Ernest

Combined Use of Oligopeptides, Fragment Libraries, and Natural Compounds: A Comprehensive Approach To Sample the Druggability of Vascular Endothelial Growth Factor

ChemMedChem, 2015, ISSN: 18607187.

(Abstract | Links | BibTeX)

Westermaier, Yvonne; Barril, Xavier; Scapozza, Leonardo

Virtual screening: An in silico tool for interlacing the chemical universe with the proteome

Methods, 71 , pp. 44–57, 2015, ISSN: 10462023.

(Links | BibTeX)

Juarez-Jimenez, Jordi; Barril, Xavier; Orozco, Modesto; Pouplana, Ramon; Luque, Javier

Assessing the suitability of the multilevel strategy for the conformational analysis of small ligands

Journal of Physical Chemistry B, 119 (3), pp. 1164–1172, 2015, ISSN: 15205207.

(Abstract | Links | BibTeX)

Barril, Xavier

Ligand discovery: Docking points.

Nature chemistry, 6 (7), pp. 560–561, 2014, ISSN: 1755-4349.

(Links | BibTeX)

Alvarez-Garcia, Daniel; Barril, Xavier

Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

Journal of Chemical Theory and Computation, 10 (6), pp. 2608–2614, 2014, ISSN: 1549-9618.

(Links | BibTeX)

Ruiz-Carmona, Sergio; Alvarez-Garcia, Daniel; Foloppe, Nicolas; a. Garmendia-Doval, Beatriz; Juhos, Szilveszter; Schmidtke, Peter; Barril, Xavier; Hubbard, Roderick; Morley, David

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

PLoS Computational Biology, 10 (4), pp. e1003571, 2014, ISSN: 1553-7358.

(Links | BibTeX)

Aguilar, Helena; Urruticoechea, Ander; Halonen, Pasi; Kiyotani, Kazuma; Mushiroda, Taisei; Barril, Xavier; Serra-Musach, Jordi; Islam, Abul; Caizzi, Livia; Croce, Luciano Di; Nevedomskaya, Ekaterina; Zwart, Wilbert; Bostner, Josefine; Karlsson, Elin; Tenorio, Gizeh Pérez; Fornander, Tommy; Sgroi, Dennis; Garcia-Mata, Rafael; Jansen, Maurice; García, Nadia; Bonifaci, Núria; Climent, Fina; Soler, María Teresa; Rodríguez-Vida, Alejo; Gil, Miguel; Brunet, Joan; Martrat, Griselda; Gómez-Baldó, Laia; Extremera, Ana; Figueras, Agnes; Balart, Josep; Clarke, Robert; Burnstein, Kerry; Carlson, Kathryn; Katzenellenbogen, John; Vizoso, Miguel; Esteller, Manel; Villanueva, Alberto; Rodríguez-Peña, Ana; Bustelo, Xosé; Nakamura, Yusuke; Zembutsu, Hitoshi; Staal, Olle; Beijersbergen, Roderick; Pujana, Miguel Angel

VAV3 mediates resistance to breast cancer endocrine therapy.

Breast cancer research : BCR, 16 (3), pp. R53, 2014, ISSN: 1465-542X.

(Abstract | Links | BibTeX)

Álvarez-García, Daniel; Barril, Xavier

Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites

Journal of Medicinal Chemistry, (57), 2014.

(Links | BibTeX)

Radusky, Leandro; Defelipe, Lucas; Lanzarotti, Esteban; Luque, Javier; Barril, Xavier; Marti, Marcelo; Turjanski, Adrián

TuberQ: a Mycobacterium tuberculosis protein druggability database.

Database : the journal of biological databases and curation, 2014 , pp. 1–10, 2014, ISSN: 17580463.

(Abstract | Links | BibTeX)

Aymami, Juan; Barril, Xavier; Rodriguez-Pascau, Laura; Martinell, Marc

Pharmacological chaperones for enzyme enhancement therapy in genetic diseases.

Pharmaceutical patent analyst, 2 (1), pp. 109–124, 2013, ISSN: 2046-8962 (Electronic).

(Abstract | Links | BibTeX)

Forti, Flavio; Cavasotto, Claudio; Orozco, Modesto; Barril, Xavier; Luque, Javier

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

Journal of chemical theory and computation, 8 (5), pp. 1808–1819, 2012, ISSN: 1549-9618 (Print).

(Abstract | Links | BibTeX)

Seco, Jesus; Ferrer-Costa, Carles; Campanera, Josep; Soliva, Robert; Barril, Xavier

Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.

Proteins, 80 (1), pp. 269–80, 2012, ISSN: 1097-0134.

(Abstract | Links | BibTeX)

Barril, Xavier; Luque, Javier

Molecular simulation methods in drug discovery: A prospective outlook

Journal of Computer-Aided Molecular Design, 26 , pp. 81–86, 2012, ISSN: 0920654X.

(Abstract | Links | BibTeX)

Schmidtke, Peter; Bidon-Chanal, Axel; Luque, Javier; Barril, Xavier

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.

Bioinformatics (Oxford, England), 27 (23), pp. 3276–85, 2011, ISSN: 1367-4811.

(Abstract | Links | BibTeX)

Schmidtke, Peter; Luque, Javier; Murray, James; Barril, Xavier

Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug design.

Journal of the American Chemical Society, 133 (46), pp. 18903–10, 2011, ISSN: 1520-5126.

(Abstract | Links | BibTeX)

Spyrakis, Francesca; BidonChanal, Axel; Barril, Xavier; Luque, Javier

Protein flexibility and ligand recognition: challenges for molecular modeling.

Current topics in medicinal chemistry, 11 (2), pp. 192–210, 2011, ISSN: 1873-4294 (Electronic).

(Abstract | Links | BibTeX)

Schmidtke, Peter; Barril, Xavier

Understanding and predicting druggability. A high-throughput method for detection of drug binding sites.

Journal of medicinal chemistry, 53 (15), pp. 5858–67, 2010, ISSN: 1520-4804.

(Abstract | Links | BibTeX)

Novoa, Eva Maria; Pouplana, Lluis Ribas De; Barril, Xavier; Orozco, Modesto

Ensemble Docking from Homology Models

Journal of Chemical Theory and Computation, 6 , pp. 2547–2557, 2010.

(Links | BibTeX)

Seco, Jesus; Luque, Javier; Barril, Xavier

Binding site detection and druggability index from first principles.

Journal of medicinal chemistry, 52 (8), pp. 2363–71, 2009, ISSN: 1520-4804.

(Abstract | Links | BibTeX)

Butler, Keith; Luque, Javier; Barril, Xavier

Toward accurate relative energy predictions of the bioactive conformation of drugs.

Journal of computational chemistry, 30 (4), pp. 601–610, 2009, ISSN: 1096-987X (Electronic).

(Abstract | Links | BibTeX)

Marco-contelles, Jose; Leo, Rafael; Ri, De Los; Samadi, Abdelouahid; Bartolini, Manuela; Andrisano, Vincenza; Huertas, Oscar; Barril, Xavier; Luque, Javier; Rodri, Mari; Lo, Manuela; Garci, Antonio; Villarroya, Mercedes

Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease.

Journal of Medicinal Chemistry, 52 , pp. 2724–2732, 2009, ISBN: 0022-2623.

(Links | BibTeX)

Brough, Paul; Barril, Xavier; Borgognoni, Jenifer; Chene, Patrick; Davies, Nicholas; Davis, Ben; Drysdale, Martin; Dymock, Brian; Eccles, Suzanne; Garcia-Echeverria, Carlos; Fromont, Christophe; Hayes, Angela; Hubbard, Roderick; Jordan, Allan; Jensen, Michael Rugaard; Massey, Andrew; Merrett, Angela; Padfield, Antony; Parsons, Rachel; Radimerski, Thomas; Raynaud, Florence; Robertson, Alan; Roughley, Stephen; Schoepfer, Joseph; Simmonite, Heather; Sharp, Swee; Surgenor, Allan; Valenti, Melanie; Walls, Steven; Webb, Paul; Wood, Mike; Workman, Paul; Wright, Lisa

Combining hit identification strategies: Fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone

Journal of Medicinal Chemistry, 52 (15), pp. 4794–4809, 2009, ISSN: 00222623.

(Abstract | Links | BibTeX)

Eccles, Suzanne; Massey, Andy; Raynaud, Florence; Sharp, Swee; Box, Gary; Valenti, Melanie; Patterson, Lisa; de Brandon, Alexis Haven; Gowan, Sharon; Boxall, Frances; Aherne, Wynne; Rowlands, Martin; Hayes, Angela; Martins, Vanessa; Urban, Frederique; Boxall, Kathy; Prodromou, Chrisostomos; Pearl, Laurence; James, Karen; Matthews, Thomas; Cheung, Kwai-Ming; Kalusa, Andrew; Jones, Keith; McDonald, Edward; Barril, Xavier; Brough, Paul; Cansfield, Julie; Dymock, Brian; Drysdale, Martin; Finch, Harry; Howes, Rob; Hubbard, Roderick; Surgenor, Alan; Webb, Paul; Wood, Mike; Wright, Lisa; Workman, Paul

NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis.

Cancer research, 68 (8), pp. 2850–2860, 2008, ISSN: 1538-7445 (Electronic).

(Abstract | Links | BibTeX)

Forti, Flavio; Barril, Xavier; Luque, Javier; Orozco, Modesto

Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian.

Journal of computational chemistry, 29 (4), pp. 578–587, 2008, ISSN: 1096-987X (Electronic).

(Abstract | Links | BibTeX)

León, Rafael; de los Ríos, Cristóbal; Marco-Contelles, José; Huertas, Oscar; Barril, Xavier; Luque, Javier; López, Manuela; García, Antonio; Villarroya, Mercedes

New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties

Bioorganic and Medicinal Chemistry, 16 (16), pp. 7759–7769, 2008, ISSN: 09680896.

(Abstract | Links | BibTeX)

Brough, Paul; Aherne, Wynne; Barril, Xavier; Borgognoni, Jenifer; Boxall, Kathy; Cansfield, Julie; Cheung, Kwai-Ming; Collins, Ian; Davies, Nicholas; Drysdale, Martin; Dymock, Brian; Eccles, Suzanne; Finch, Harry; Fink, Alexandra; Hayes, Angela; Howes, Robert; Hubbard, Roderick; James, Karen; Jordan, Allan; Lockie, Andrea; Martins, Vanessa; Massey, Andrew; Matthews, Thomas; McDonald, Edward; Northfield, Christopher; Pearl, Laurence; Prodromou, Chrisostomos; Ray, Stuart; Raynaud, Florence; Roughley, Stephen; Sharp, Swee; Surgenor, Allan; Walmsley, Lee; Webb, Paul; Wood, Mike; Workman, Paul; Wright, Lisa

4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.

Journal of medicinal chemistry, 51 (2), pp. 196–218, 2008, ISSN: 0022-2623 (Print).

(Abstract | Links | BibTeX)

Sharp, Swee; Prodromou, Chrisostomos; Boxall, Kathy; Powers, Marissa; Holmes, Joanna; Box, Gary; Matthews, Thomas; Cheung, Kwai-Ming; Kalusa, Andrew; James, Karen; Hayes, Angela; Hardcastle, Anthea; Dymock, Brian; Brough, Paul; Barril, Xavier; Cansfield, Julie; Wright, Lisa; Surgenor, Allan; Foloppe, Nicolas; Hubbard, Roderick; Aherne, Wynne; Pearl, Laurence; Jones, Keith; McDonald, Edward; Raynaud, Florence; Eccles, Sue; Drysdale, Martin; Workman, Paul

Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.

Molecular cancer therapeutics, 6 (4), pp. 1198–1211, 2007, ISSN: 1535-7163 (Print).

(Abstract | Links | BibTeX)

Munoz-Muriedas, Jordi; Barril, Xavier; Lopez, Jose Maria; Orozco, Modesto; Luque, Francisco Javier

A hydrophobic similarity analysis of solvation effects on nucleic acid bases.

Journal of molecular modeling, 13 (2), pp. 357–365, 2007, ISSN: 0948-5023 (Electronic).

(Abstract | Links | BibTeX)

Barril, Xavier; Soliva, Robert

Molecular modelling.

Molecular bioSystems, 2 (12), pp. 660–81, 2006, ISSN: 1742-206X.

(Links | BibTeX)

Barril, Xavier; Fradera, Xavier

Incorporating protein flexibility into docking and structure-based drug design.

Expert opinion on drug discovery, 1 (4), pp. 335–349, 2006, ISSN: 1746-0441 (Print).

(Abstract | Links | BibTeX)

Barril, Xavier; Beswick, Mandy; Collier, Adam; Drysdale, Martin; Dymock, Brian; Fink, Alexandra; Grant, Kate; Howes, Robert; Jordan, Allan; Massey, Andrew; Surgenor, Allan; Wayne, Joanne; Workman, Paul; Wright, Lisa

4-Amino derivatives of the Hsp90 inhibitor CCT018159.

Bioorganic & medicinal chemistry letters, 16 (9), pp. 2543–2548, 2006, ISSN: 0960-894X (Print).

(Abstract | Links | BibTeX)

Howes,; Barril,; Dymock,; Grant,; Northfield,; Robertson,; Surgenor,; Wayne,; Wright,; James,; Matthews,; Cheung,; McDonald,; Workman,; Drysdale,

A fluorescence polarization assay for inhibitors of Hsp90.

Analytical biochemistry, 350 (2), pp. 202–213, 2006, ISSN: 0003-2697 (Print).

(Abstract | Links | BibTeX)

Barril, Xavier; Brough, Paul; Drysdale, Martin; Hubbard, Roderick; Massey, Andrew; Surgenor, Allan; Wright, Lisa

Structure-based discovery of a new class of Hsp90 inhibitors.

Bioorganic & medicinal chemistry letters, 15 (23), pp. 5187–91, 2005, ISSN: 0960-894X.

(Abstract | Links | BibTeX)

Brough, Paul; Barril, Xavier; Beswick, Mandy; Dymock, Brian; Drysdale, Martin; Wright, Lisa; Grant, Kate; Massey, Andrew; Surgenor, Allan; Workman, Paul

3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone.

Bioorganic & medicinal chemistry letters, 15 (23), pp. 5197–5201, 2005, ISSN: 0960-894X (Print).

(Abstract | Links | BibTeX)

Dymock, Brian; Barril, Xavier; Brough, Paul; Cansfield, Julie; Massey, Andrew; McDonald, Edward; Hubbard, Roderick; Surgenor, Allan; Roughley, Stephen; Webb, Paul; Workman, Paul; Wright, Lisa; Drysdale, Martin

Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design.

Journal of medicinal chemistry, 48 (13), pp. 4212–4215, 2005, ISSN: 0022-2623 (Print).

(Abstract | Links | BibTeX)

Barril, Xavier; Morley, David

Unveiling the full potential of flexible receptor docking using multiple crystallographic structures.

Journal of medicinal chemistry, 48 (13), pp. 4432–43, 2005, ISSN: 0022-2623.

(Abstract | Links | BibTeX)

Wright, Lisa; Barril, Xavier; Dymock, Brian; Sheridan, Louisa; Surgenor, Allan; Beswick, Mandy; Drysdale, Martin; Collier, Adam; Massey, Andy; Davies, Nick; Fink, Alex; Fromont, Christophe; Aherne, Wynne; Boxall, Kathy; Sharp, Swee; Workman, Paul; Hubbard, Roderick

Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms.

Chemistry & biology, 11 (6), pp. 775–785, 2004, ISSN: 1074-5521 (Print).

(Abstract | Links | BibTeX)

Dymock, Brian; Barril, Xavier; Beswick, Mandy; Collier, Adam; Davies, Nicholas; Drysdale, Martin; Fink, Alexandra; Fromont, Christophe; Hubbard, Roderick; Massey, Andrew; Surgenor, Allan; Wright, Lisa

Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structures.

Bioorganic & medicinal chemistry letters, 14 (2), pp. 325–328, 2004, ISSN: 0960-894X (Print).

(Abstract | Links | BibTeX)

Barril, Xavier; Hubbard,; Morley,

Virtual Screening in Structure-Based Drug Discovery

Mini Reviews in Medicinal Chemistry, 4 (7), pp. 779–791, 2004.

(Abstract | Links | BibTeX)

Baurin, Nicolas; Aboul-Ela, Fareed; Barril, Xavier; Davis, Ben; Drysdale, Martin; Dymock, Brian; Finch, Harry; Fromont, Christophe; Richardson, Christine; Simmonite, Heather; Hubbard, Roderick

Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets.

Journal of chemical information and computer sciences, 44 (6), pp. 2157–66, 2004, ISSN: 0095-2338.

(Abstract | Links | BibTeX)

Curutchet,; Salichs,; Barril,; Orozco, Modesto; Luque, Javier

Transferability of fragmental contributions to the octanol/water partition coefficient: an NDDO-based MST study.

Journal of computational chemistry, 24 (1), pp. 32–45, 2003, ISSN: 0192-8651 (Print).

(Abstract | Links | BibTeX)

Munoz,; Barril,; Hernandez,; Orozco, Modesto; Luque, Javier

Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index.

Journal of computational chemistry, 23 (5), pp. 554–563, 2002, ISSN: 0192-8651 (Print).

(Abstract | Links | BibTeX)

Dvir,; Wong,; Harel,; Barril,; Orozco,; Luque,; Munoz-Torrero,; Camps,; Rosenberry,; Silman,; Sussman,

3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates.

Biochemistry, 41 (9), pp. 2970–2981, 2002, ISSN: 0006-2960 (Print).

(Abstract | Links | BibTeX)

Barril,; Kalko,; Orozco,; Luque,

Rational design of reversible acetylcholinesterase inhibitors.

Mini reviews in medicinal chemistry, 2 (1), pp. 27–36, 2002, ISSN: 1389-5575 (Print).

(Abstract | Links | BibTeX)

Gelpi,; Kalko,; Barril,; Cirera,; de Cruz, La; Luque,; Orozco,

Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.

Proteins, 45 (4), pp. 428–437, 2001, ISSN: 0887-3585 (Print).

(Abstract | Links | BibTeX)

Camps,; Gomez,; Munoz-Torrero,; Badia,; Vivas,; Barril,; Orozco,; Luque,

Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors.

Journal of medicinal chemistry, 44 (26), pp. 4733–4736, 2001, ISSN: 0022-2623 (Print).

(Abstract | Links | BibTeX)

Barril,; Orozco,; Luque,

Towards improved acetylcholinesterase inhibitors: a structural and computational approach.

Mini reviews in medicinal chemistry, 1 (3), pp. 255–266, 2001, ISSN: 1389-5575 (Print).

(Abstract | Links | BibTeX)

Camps,; R, El Achab; Morral,; Munoz-Torrero,; Badia,; Banos,; Vivas,; Barril,; Orozco,; Luque,

New tacrine-huperzine A hybrids (huprines): highly potent tight-binding acetylcholinesterase inhibitors of interest for the treatment of Alzheimer's disease.

Journal of medicinal chemistry, 43 (24), pp. 4657–4666, 2000, ISSN: 0022-2623 (Print).

(Abstract | Links | BibTeX)

Barril,; Orozco,; Luque,

Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase.

Journal of medicinal chemistry, 42 (25), pp. 5110–5119, 1999, ISSN: 0022-2623 (Print).

(Abstract | Links | BibTeX)

Camps,; Achab, El; Gorbig,; Morral,; Munoz-Torrero,; Badia,; Banos, Eladi; Vivas,; Barril,; Orozco,; Luque,

Synthesis, in vitro pharmacology, and molecular modeling of very potent tacrine-huperzine A hybrids as acetylcholinesterase inhibitors of potential interest for the treatment of Alzheimer's disease.

Journal of medicinal chemistry, 42 (17), pp. 3227–3242, 1999, ISSN: 0022-2623 (Print).

(Abstract | Links | BibTeX)

Luque,; Barril,; Orozco,

Fractional description of free energies of solvation.

Journal of computer-aided molecular design, 13 (2), pp. 139–152, 1999, ISSN: 0920-654X (Print).

(Abstract | Links | BibTeX)

Barril,; Aleman,; Orozco,; Luque,

Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins.

Proteins, 32 (1), pp. 67–79, 1998, ISSN: 0887-3585 (Print).

(Abstract | Links | BibTeX)