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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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Westermaier, Y
,
Barril X
,
Scapozza L
. 2015.
Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
.
Methods. 71:44-57.
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S
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.
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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.
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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.
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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.
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Seco, J
,
Luque FJ
,
Barril X
. 2009.
Binding site detection and druggability index from first principles
.
Journal of medicinal chemistry. 52(8):2363-2371.
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Schmidtke, P
,
Alvarez-garcia D
,
Seco J
,
Barril X
. 2012.
Expanding the Target Space : Druggability Assessments
.
44:302-318.
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Schmidtke, P
,
Bidon-Chanal A
,
Luque FJ
,
Barril X
. 2011.
MDpocket : Open Source Cavity Detection and Characterization on Molecular Dynamics Trajectories
.
Bioinformatics (Oxford, England).
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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.
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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.
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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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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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N
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.
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M
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.
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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.
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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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L
Luque, FJ
,
Barril X
,
Orozco M
. 1999.
Fractional description of free energies of solvation
.
Journal of computer-aided molecular design. 13(2):139-152.
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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.
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J
Juárez-Jiménez, J
,
Barril X
,
Orozco M
,
Pouplana R
,
Luque JF
. 2015.
Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands
.
The Journal of Physical Chemistry B. 119:1164-1172.
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H
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.
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G
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.
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F
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.
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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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E
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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