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D
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.
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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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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.
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C
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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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.
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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.
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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.
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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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B
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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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.
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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.
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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.
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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.
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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.
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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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Barril, X
. 2014.
Ligand discovery: Docking points.
.
Nature chemistry. 6(7):560-561.
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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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Barril, X
. 2013.
Druggability predictions: methods, limitations, and applications
.
Wiley Interdisciplinary Reviews: Computational Molecular Science. 3(4):327-338.
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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.
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Barril, X
,
Luque JF
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook.
.
Journal of computer-aided molecular design. 26(1):81-6.
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Barril, X
,
Luque JF
. 2012.
Molecular simulation methods in drug discovery: a prospective outlook.
.
Journal of computer-aided molecular design. 26(1):81-6.
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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
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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.
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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.
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Barril, X
,
Soliva R
. 2006.
Molecular modelling
.
Molecular bioSystems. 2(12):660-681.
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