Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.12104/40686
Title: Discovery of potent positive allosteric modulators of the ?3?2 nicotinic acetylcholine receptor by a chemical space walk in chembl
Author: Klimov, Andrei B.
Romero, J.L.
Bjork, G.
Sanchez-Soto, L.L.
Issue Date: 2009
Abstract: We work out the phase-space structure for a system of n qubits. We replace the field of real numbers that label the axes of the continuous phase space by the finite field GF(2n) and investigate the geometrical structures compatible with the notion of unbiasedness. These consist of bundles of discrete curves intersecting only at the origin and satisfying certain additional properties. We provide a simple classification of such curves and study in detail the four- and eight-dimensional cases, analyzing also the effect of local transformations. In this way, we provide a comprehensive phase-space approach to the construction of mutually unbiased bases for n qubits. " 2008 Elsevier Inc. All rights reserved.",,,,,,"10.1016/j.aop.2008.10.003",,,"http://hdl.handle.net/20.500.12104/40686","http://www.scopus.com/inward/record.url?eid=2-s2.0-59849125581&partnerID=40&md5=8caee4ddd8ca72f440cb295721f398fa",,,,,,"1",,"Annals of Physics",,"53
72",,"324",,"Scopus
WOS",,,,,,"Discrete phase space; Galois fields; Mutually unbiased bases",,,,,,"Discrete phase-space structure of n-qubit mutually unbiased bases",,"Article" "42460","123456789/35008",,"Burgi, J.J., Department of Chemistry and Biochemistry, NCCR TransCure, University of Berne, Freiestrasse 3, 3012 Barne, Switzerland; Awale, M., Department of Chemistry and Biochemistry, NCCR TransCure, University of Berne, Freiestrasse 3, 3012 Barne, Switzerland; Boss, S.D., Department of Chemistry and Biochemistry, NCCR TransCure, University of Berne, Freiestrasse 3, 3012 Barne, Switzerland; Schaer, T., HiQScreen, 6 rte de Compois, 1222 Vesenaz, Geneva, Switzerland; Marger, F., HiQScreen, 6 rte de Compois, 1222 Vesenaz, Geneva, Switzerland; Viveros-Paredes, J.M., Departamento de Farmacobiología CUCEI, Universidad de Guadalajara, 44430 Guadalajara, Jalisco, Mexico; Bertrand, S., HiQScreen, 6 rte de Compois, 1222 Vesenaz, Geneva, Switzerland; Gertsch, J., Institute of Biochemistry and Molecular Medicine, University of Berne, B~hlstrasse 28, 3012 Barne, Switzerland; Bertrand, D., HiQScreen, 6 rte de Compois, 1222 Vesenaz, Geneva, Switzerland; Reymond, J.-L., Department of Chemistry and Biochemistry, NCCR TransCure, University of Berne, Freiestrasse 3, 3012 Barne, Switzerland",,"Burgi, J.J.
Awale, M.
Boss, S.D.
Schaer, T.
Marger, F.
Viveros-Paredes, J.M.
Bertrand, S.
Gertsch, J.
Bertrand, D.
Reymond, J.-L.",,"2014",,"While a plethora of ligands are known for the well studied ?7 and ?4?2 nicotinic acetylcholine receptor (nAChR), only very few ligands address the related ?3?2 nAChR expressed in the central nervous system and at the neuromuscular junction. Starting with the public database ChEMBL organized in the chemical space of Molecular Quantum Numbers (MQN, a series of 42 integer value descriptors of molecular structure), a visual survey of nearest neighbors of the ?7 nAChR partial agonist N-(3R)-1- azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) pointed to N-(2-halobenzyl)-3-aminoquinuclidines as possible nAChR modulators. This simple "chemical space walk" was performed using a web-browser available at www.gdb.unibe.ch. Electrophysiological recordings revealed that these ligands represent a new and to date most potent class of positive allosteric modulators (PAMs) of the ?3?2 nAChR, which also exert significant effects in vivo. The present discovery highlights the value of surveying chemical space neighbors of known drugs within public databases to uncover new pharmacology. " 2014 American Chemical Society.
URI: http://hdl.handle.net/20.500.12104/40681
http://www.scopus.com/inward/record.url?eid=2-s2.0-84901251721&partnerID=40&md5=fd73b39bfee3b490b0dda314d40252a4
http://dx.doi.org/10.1021/cn4002297
Appears in Collections:Producción científica UdeG

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