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Barril, Xavier
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Journal Article
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
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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.
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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.
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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
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Camps, P
,
Achab ER
,
Morral J
,
Munoz-Torrero D
,
Badia A
,
Banos JE
,
Vivas NM
,
Barril X
,
Orozco M
,
Luque FJ
. 2000.
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):4657-4666.
Abstract
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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.
Abstract
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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.
Abstract
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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.
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Aymami, J
,
Barril X
,
Rodríguez-pascau L
,
Martinell M
. 2013.
Pharmacological chaperones for enzyme enhancement therapy in genetic diseases
.
2:109-124.
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Barril, X
,
Orozco M
,
Luque FJ
. 1999.
Predicting relative binding free energies of tacrine-huperzine A hybrids as inhibitors of acetylcholinesterase
.
Journal of medicinal chemistry. 42(25):5110-5119.
Abstract
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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
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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
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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
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Alvarez-garcia, D
,
Barril X
. 2014.
Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design
.
Journal of Chemical Theory and Computation. 10(6):140530064116003-140530064116003.
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Barril, X
,
Aleman C
,
Orozco M
,
Luque FJ
. 1998.
Salt bridge interactions: stability of the ionic and neutral complexes in the gas phase, in solution, and in proteins
.
Proteins. 32(1):67-79.
Abstract
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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
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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.
Abstract
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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.
Abstract
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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
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Camps, P
,
Achab ER
,
Gorbig DM
,
Morral J
,
Munoz-Torrero D
,
Badia A
,
Banos EJ
,
Vivas NM
,
Barril X
,
Orozco M
et al.
. 1999.
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):3227-3242.
Abstract
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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.
Abstract
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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.
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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
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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.
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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.
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