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Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of D-amino acid oxidase inhibitors.
Orgován, Zoltán; Ferenczy, György G; Steinbrecher, Thomas; Szilágyi, Bence; Bajusz, Dávid; Keseru, György M.
Affiliation
  • Orgován Z; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt. 2, Budapest, 1117, Hungary.
  • Ferenczy GG; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt. 2, Budapest, 1117, Hungary.
  • Steinbrecher T; Schrödinger GmbH, Dynamostr. 13, 68165, Mannheim, Germany.
  • Szilágyi B; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt. 2, Budapest, 1117, Hungary.
  • Bajusz D; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt. 2, Budapest, 1117, Hungary.
  • Keseru GM; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt. 2, Budapest, 1117, Hungary. gy.keseru@ttk.mta.hu.
J Comput Aided Mol Des ; 32(2): 331-345, 2018 02.
Article de En | MEDLINE | ID: mdl-29335871
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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Sujet principal: Modèles moléculaires / D-amino-acid oxidase / Antienzymes / Indazoles Type d'étude: Prognostic_studies Langue: En Journal: J Comput Aided Mol Des Sujet du journal: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Année: 2018 Type de document: Article Pays d'affiliation: Hongrie
Texte intégral
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Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Sujet principal: Modèles moléculaires / D-amino-acid oxidase / Antienzymes / Indazoles Type d'étude: Prognostic_studies Langue: En Journal: J Comput Aided Mol Des Sujet du journal: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Année: 2018 Type de document: Article Pays d'affiliation: Hongrie