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2008
Brough, PA, Aherne W, Barril X, Borgognoni J, Boxall K, Cansfield JE, Cheung KM, Collins I, Davies NG, Drysdale MJ et al..  2008.  4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer. Journal of medicinal chemistry. 51(2):196-218. Abstract
Forti, F, Barril X, Luque FJ, Orozco M.  2008.  Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian. Journal of computational chemistry. 29(4):578-587. Abstract
Eccles, SA, Massey A, Raynaud FI, Sharp SY, Box G, Valenti M, Patterson L, de Brandon HA, Gowan S, Boxall F et al..  2008.  NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis. Cancer research. 68(8):2850-2860. Abstract
Leon, R, de los Rios C, Marco-Contelles J, Huertas O, Barril X, Luque FJ, Lopez MG, Garcia AG, Villarroya M.  2008.  New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties. Bioorganic & medicinal chemistry. 16(16):7759-7769. Abstract
2009
Butler, KT, Luque FJ, Barril X.  2009.  Toward accurate relative energy predictions of the bioactive conformation of drugs. Journal of computational chemistry. 30(4):601-610. Abstract
Seco, J, Luque FJ, Barril X.  2009.  Binding site detection and druggability index from first principles. Journal of medicinal chemistry. 52(8):2363-2371. Abstract
Marco-Contelles, J, Leon R, de los Rios C, Samadi A, Bartolini M, Andrisano V, Huertas O, Barril X, Luque FJ, Rodriguez-Franco MI et al..  2009.  Tacripyrines, the first tacrine-dihydropyridine hybrids, as multitarget-directed ligands for the treatment of Alzheimer's disease. Journal of medicinal chemistry. 52(9):2724-2732. Abstract
Brough, PA, Barril X, Borgognoni J, Chene P, Davies NG, Davis B, Drysdale MJ, Dymock B, Eccles SA, Garcia-Echeverria C et al..  2009.  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):4794-4809. Abstract
2010
Novoa, E M, de Pouplana L R, Barril X, Orozco M.  2010.  Ensemble Docking from Homology Models. Journal of Chemical Theory and Computation. 6(8):2547-2557. Abstract
Schmidtke, P, Barril X.  2010.  Understanding and predicting druggability. A high-throughput method for detection of drug binding sites. Journal of medicinal chemistry. 53:5858-5867. Abstract
2011
Spyrakis, F, BidonChanal A, Barril X, Luque FJ.  2011.  Protein flexibility and ligand recognition: challenges for molecular modeling. Current topics in medicinal chemistry. 11(2):192-210. Abstract
Seco, J, Ferrer-Costa C, Campanera JM, Soliva R, Barril X.  2011.  Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases. Proteins. Abstract
Schmidtke, P, Bidon-Chanal A, Luque FJ, Barril X.  2011.  MDpocket : Open Source Cavity Detection and Characterization on Molecular Dynamics Trajectories. Bioinformatics (Oxford, England). Abstract
Schmidtke, P, Luque FJ, Murray JB, Barril X.  2011.  Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design. Journal of the American Chemical Society. Abstract
2012
Schmidtke, P, Alvarez-garcia D, Seco J, Barril X.  2012.  Expanding the Target Space : Druggability Assessments. 44:302-318.
Barril, X, Luque JF.  2012.  Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
Seco, J, Ferrer-Costa C, Campanera JM, Soliva R, Barril X.  2012.  Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.. Proteins. 80(1):269-80. Abstract
Barril, X, Luque JF.  2012.  Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
Forti, F, Cavasotto CN, Orozco M, Barril X, Luque JF.  2012.  A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules. Journal of Chemical Theory and Computation. 8(5):1808-1819.
2013
Aymami, J, Barril X, Rodríguez-pascau L, Martinell M.  2013.  Pharmacological chaperones for enzyme enhancement therapy in genetic diseases. 2:109-124.
Campanera, JM, Barril X, Luque JF.  2013.  On the transferability of fractional contributions to the hydration free energy of amino acids. Theoretical Chemistry Accounts. 132(3):1343-1343.
Barril, X.  2013.  Druggability predictions: methods, limitations, and applications. Wiley Interdisciplinary Reviews: Computational Molecular Science. 3(4):327-338. Abstract
2014
Alvarez-garcia, D, Barril X.  2014.  Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites. Journal of Medicinal Chemistry. :null. Abstract
Radusky, L, a Defelipe L, Lanzarotti E, Luque J, Barril X, a Marti M, Turjanski AG.  2014.  TuberQ: a Mycobacterium tuberculosis protein druggability database.. Database : the journal of biological databases and curation. 2014:bau035-bau035. Abstract
Ruiz-Carmona, S, Alvarez-garcia D, Foloppe N, a Garmendia-Doval B, Juhos S, Schmidtke P, Barril X, Hubbard RE, Morley DS.  2014.  rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids.. PLoS computational biology. 10(4):e1003571-e1003571. Abstract