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N
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.
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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.
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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.
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P
Curutchet, C
,
Kongsted J
,
Munoz-Losa A
,
Hossein-Nejad H
,
Scholes GD
,
Mennucci B
. 2011.
Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein
.
Journal of the American Chemical Society. 133(9):3078-3084.
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Hernandez, B
,
Curutchet C
,
Colominas C
,
Orozco M
,
Luque FJ
. 2002.
Prediction of conformational free energy differences of solutes in solution: An MC-MST study
.
Molecular Simulation. 28(1-2):153-171.
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Camps, P
,
Formosa X
,
Galdeano C
,
Munoz-Torrero D
,
Ramirez L
,
Gomez E
,
Isambert N
,
Lavilla R
,
Badia A
,
Clos MV
et al.
. 2009.
Pyrano[3,2-c]quinoline-6-chlorotacrine hybrids as a novel family of acetylcholinesterase- and beta-amyloid-directed anti-Alzheimer compounds
.
Journal of medicinal chemistry. 52(17):5365-5379.
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R
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.
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Rayo, J
,
Munoz L
,
Rosell G
,
Hammock BD
,
Guerrero A
,
Luque FJ
,
Pouplana R
. 2010.
Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study
.
Journal of molecular modeling. 16(11):1753-1764.
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Hernandez, B
,
Orozco M
,
Luque FJ
. 1997.
Role of tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase
.
Journal of computer-aided molecular design. 11(2):153-162.
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S
Hennebicq, E
,
Beljonne D
,
Curutchet C
,
Scholes GD
,
Silbey RJ
. 2009.
Shared-mode assisted resonant energy transfer in the weak coupling regime
.
Journal of Chemical Physics. 130(21)
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Blas, JR
,
Huertas O
,
Tabares C
,
Sumpter BG
,
Fuentes-Cabrera M
,
Orozco M
,
Ordejon P
,
Luque FJ
. 2011.
Structural, dynamical, and electronic transport properties of modified DNA duplexes containing size-expanded nucleobases
.
The journal of physical chemistry.A. 115(41):11344-11354.
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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.
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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.
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Castano, T
,
Wang H
,
Campillo NE
,
Ballester S
,
Gonzalez-Garcia C
,
Hernandez J
,
Perez C
,
Cuenca J
,
Perez-Castillo A
,
Martinez A
et al.
. 2009.
Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors
.
ChemMedChem. 4(5):866-876.
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T
Camps, P
,
Formosa X
,
Galdeano C
,
Gomez T
,
Munoz-Torrero D
,
Ramirez L
,
Viayna E
,
Gomez E
,
Isambert N
,
Lavilla R
et al.
. 2010.
Tacrine-based dual binding site acetylcholinesterase inhibitors as potential disease-modifying anti-Alzheimer drug candidates
.
Chemico-biological interactions.
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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.
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Hernandez, B
,
Orozco M
,
Luque FJ
. 1996.
Tautomerism of xanthine and alloxanthine: a model for substrate recognition by xanthine oxidase
.
Journal of computer-aided molecular design. 10(6):535-544.
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Farrera, JA
,
Canal I
,
Hidalgo-Fernandez P
,
Perez-Garcia ML
,
Huertas O
,
Luque FJ
. 2008.
Towards a tunable tautomeric switch in azobenzene biomimetics: implications for the binding affinity of 2-(4'-hydroxyphenylazo)benzoic acid to streptavidin
.
Chemistry (Weinheim an der Bergstrasse, Germany). 14(7):2277-2285.
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V
Aguilar, H
,
Urruticoechea A
,
Halonen P
,
Kiyotani K
,
Mushiroda T
,
Barril X
,
Serra-Musach J
,
Islam A
,
Caizzi L
,
Di Croce L
et al.
. 2014.
VAV3 mediates resistance to breast cancer endocrine therapy.
.
Breast cancer research : BCR. 16(3):R53-R53.
Abstract
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Barril, X
,
Hubbard RE
,
Morley SD
. 2004.
Virtual screening in structure-based drug discovery
.
Mini reviews in medicinal chemistry. 4(7):779-791.
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