{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,3]],"date-time":"2025-11-03T08:16:58Z","timestamp":1762157818276,"version":"3.37.3"},"reference-count":55,"publisher":"Oxford University Press (OUP)","issue":"11","license":[{"start":{"date-parts":[[2020,3,12]],"date-time":"2020-03-12T00:00:00Z","timestamp":1583971200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001665","name":"French National Research Agency","doi-asserted-by":"publisher","award":["ANR-18-CE11-0015"],"award-info":[{"award-number":["ANR-18-CE11-0015"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"name":"European Union\u2019s Horizon 2020 Framework Program for Research and Innovation","award":["785907"],"award-info":[{"award-number":["785907"]}]},{"name":"Ecole Doctorale des Sciences Chimiques","award":["ED-222"],"award-info":[{"award-number":["ED-222"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,6,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Motivation<\/jats:title>\n                  <jats:p>Glycine receptors (GlyRs) mediate fast inhibitory neurotransmission in the brain and have been recognized as key pharmacological targets for pain. A large number of chemically diverse compounds that are able to modulate GlyR function both positively and negatively have been reported, which provides useful information for the development of pharmacological strategies and models for the allosteric modulation of these ion channels.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Results<\/jats:title>\n                  <jats:p>Based on existing literature, we have collected 218 unique chemical entities with documented modulatory activities at homomeric GlyR-\u03b11 and -\u03b13 and built a database named GRALL. This collection includes agonists, antagonists, positive and negative allosteric modulators and a number of experimentally inactive compounds. Most importantly, for a large fraction of them a structural annotation based on their putative binding site on the receptor is provided. This type of annotation, which is currently missing in other drug banks, along with the availability of cooperativity factors from radioligand displacement experiments are expected to improve the predictivity of in silico methodologies for allosteric drug discovery and boost the development of conformation-based pharmacological approaches.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>The GRALL library is distributed as a web-accessible database at the following link: https:\/\/ifm.chimie.unistra.fr\/grall. For each molecular entry, it provides information on the chemical structure, the ligand-binding site, the direction of modulation, the potency, the 3D molecular structure and quantum-mechanical charges as determined by our in-house pipeline.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Contact<\/jats:title>\n                  <jats:p>mcecchini@unistra.fr<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btaa170","type":"journal-article","created":{"date-parts":[[2020,3,9]],"date-time":"2020-03-09T12:44:38Z","timestamp":1583757878000},"page":"3379-3384","source":"Crossref","is-referenced-by-count":22,"title":["The Glycine Receptor Allosteric Ligands Library (GRALL)"],"prefix":"10.1093","volume":"36","author":[{"given":"Adrien H","family":"Cerdan","sequence":"first","affiliation":[{"name":"Institut de Chimie de Strasbourg , UMR7177, CNRS, Universit\u00e9 de Strasbourg, F-67083 Strasbourg Cedex, France"},{"name":"Channel-Receptors Unit , Institut Pasteur, 75015 Paris, France"}]},{"given":"Marion","family":"Sisquellas","sequence":"additional","affiliation":[{"name":"Institut de Chimie de Strasbourg , UMR7177, CNRS, Universit\u00e9 de Strasbourg, F-67083 Strasbourg Cedex, France"}]},{"given":"Gilberto","family":"Pereira","sequence":"additional","affiliation":[{"name":"Institut de Chimie de Strasbourg , UMR7177, CNRS, Universit\u00e9 de Strasbourg, F-67083 Strasbourg Cedex, France"}]},{"given":"Diego E","family":"Barreto Gomes","sequence":"additional","affiliation":[{"name":"Diretoria de Metrologia Aplicada \u00e0s Ci\u00eancias da Vida-Instituto Nacional de Metrologia , Qualidade e Tecnologia, Duque de Caxias 25.250-020, Brazil"}]},{"given":"Jean-Pierre","family":"Changeux","sequence":"additional","affiliation":[{"name":"CNRS , URA 2182, F-75015, Coll\u00e8ge de France, F-75005 Paris, France"},{"name":"Kavli Institute for Brain & Mind , University of California San Diego, La Jolla, CA 92093, USA"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2671-1583","authenticated-orcid":false,"given":"Marco","family":"Cecchini","sequence":"additional","affiliation":[{"name":"Institut de Chimie de Strasbourg , UMR7177, CNRS, Universit\u00e9 de Strasbourg, F-67083 Strasbourg Cedex, France"}]}],"member":"286","published-online":{"date-parts":[[2020,3,12]]},"reference":[{"key":"2023062300082074900_btaa170-B1","doi-asserted-by":"crossref","first-page":"1875","DOI":"10.1213\/ane.0b013e3181875a31","article-title":"A transmembrane residue influences the interaction of propofol with the strychnine-sensitive glycine alpha1 and alpha1beta receptor","volume":"107","author":"Ahrens","year":"2008","journal-title":"Anesth. 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