Home

Publications

Export 55 results:
Sort by: Author Title Type [ Year (Desc)]
Filters: Author is Barril, Xavier  [Clear All Filters]
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
2008
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
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
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
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
2007
Sharp, SY, Prodromou C, Boxall K, Powers MV, Holmes JL, Box G, Matthews TP, Cheung KM, Kalusa A, James K et al..  2007.  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):1198-1211. Abstract
Munoz-Muriedas, J, Barril X, Lopez JM, Orozco M, Luque FJ.  2007.  A hydrophobic similarity analysis of solvation effects on nucleic acid bases. Journal of molecular modeling. 13(2):357-365. Abstract
2006
Barril, X, Soliva R.  2006.  Molecular modelling. Molecular bioSystems. 2(12):660-681.
Barril, X, Beswick MC, Collier A, Drysdale MJ, Dymock BW, Fink A, Grant K, Howes R, Jordan AM, Massey A et al..  2006.  4-Amino derivatives of the Hsp90 inhibitor CCT018159. Bioorganic & medicinal chemistry letters. 16(9):2543-2548. Abstract
Howes, R, Barril X, Dymock BW, Grant K, Northfield CJ, Robertson AG, Surgenor A, Wayne J, Wright L, James K et al..  2006.  A fluorescence polarization assay for inhibitors of Hsp90. Analytical Biochemistry. 350(2):202-213. Abstract
2005
Barril, X, Brough P, Drysdale M, Hubbard RE, Massey A, Surgenor A, Wright L.  2005.  Structure-based discovery of a new class of Hsp90 inhibitors. Bioorganic & medicinal chemistry letters. 15(23):5187-5191. Abstract
Brough, PA, Barril X, Beswick M, Dymock BW, Drysdale MJ, Wright L, Grant K, Massey A, Surgenor A, Workman P.  2005.  3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone. Bioorganic & medicinal chemistry letters. 15(23):5197-5201. Abstract
Barril, X, Morley SD.  2005.  Unveiling the full potential of flexible receptor docking using multiple crystallographic structures. Journal of medicinal chemistry. 48(13):4432-4443. Abstract
Dymock, BW, Barril X, Brough PA, Cansfield JE, Massey A, McDonald E, Hubbard RE, Surgenor A, Roughley SD, Webb P et al..  2005.  Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design. Journal of medicinal chemistry. 48(13):4212-4215. Abstract
2004
Baurin, N, Aboul-Ela F, Barril X, Davis B, Drysdale M, Dymock B, Finch H, Fromont C, Richardson C, Simmonite H et al..  2004.  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):2157-2166. Abstract
Barril, X, Hubbard RE, Morley SD.  2004.  Virtual screening in structure-based drug discovery. Mini reviews in medicinal chemistry. 4(7):779-791. Abstract
Wright, L, Barril X, Dymock B, Sheridan L, Surgenor A, Beswick M, Drysdale M, Collier A, Massey A, Davies N et al..  2004.  Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms. Chemistry & biology. 11(6):775-785. Abstract
Dymock, B, Barril X, Beswick M, Collier A, Davies N, Drysdale M, Fink A, Fromont C, Hubbard RE, Massey A et al..  2004.  Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structures. Bioorganic & medicinal chemistry letters. 14(2):325-328. Abstract
2003
Curutchet, C, Salichs A, Barril X, Orozco M, Luque FJ.  2003.  Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. Journal of Computational Chemistry. 24(1):32-45. Abstract
2002
Munoz, J, Barril X, Hernandez B, Orozco M, Luque FJ.  2002.  Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index. Journal of computational chemistry. 23(5):554-563. Abstract
Dvir, H, Wong DM, Harel M, Barril X, Orozco M, Luque FJ, Munoz-Torrero D, Camps P, Rosenberry TL, Silman I et al..  2002.  3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates. Biochemistry. 41(9):2970-2981. Abstract
Barril, X, Kalko SG, Orozco M, Luque FJ.  2002.  Rational design of reversible acetylcholinesterase inhibitors. Mini reviews in medicinal chemistry. 2(1):27-36. Abstract
2001
Camps, P, Gomez E, Munoz-Torrero D, Badia A, Vivas NM, Barril X, Orozco M, Luque FJ.  2001.  Synthesis, in vitro pharmacology, and molecular modeling of syn-huprines as acetylcholinesterase inhibitors. Journal of medicinal chemistry. 44(26):4733-4736. Abstract
Gelpi, JL, Kalko SG, Barril X, Cirera J, de Cruz LX, Luque FJ, Orozco M.  2001.  Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins. Proteins. 45(4):428-437. Abstract
Barril, X, Orozco M, Luque FJ.  2001.  Towards improved acetylcholinesterase inhibitors: a structural and computational approach. Mini reviews in medicinal chemistry. 1(3):255-266. Abstract