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Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Hylsová, Michaela; Carbain, Benoit; Fanfrlík, Jindrich; Musilová, Lenka; Haldar, Susanta; Köprülüoglu, Cemal; Ajani, Haresh; Brahmkshatriya, Pathik S; Jorda, Radek; Krystof, Vladimír; Hobza, Pavel; Echalier, Aude; Paruch, Kamil; Lepsík, Martin.
Afiliação
  • Hylsová M; Department of Chemistry, CZ Openscreen, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.
  • Carbain B; Department of Chemistry, CZ Openscreen, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; International Clinical Research Center, St. Anne's University Hospital Brno, Pekarská 53, 656 91 Brno, Czech Republic.
  • Fanfrlík J; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
  • Musilová L; Department of Chemistry, CZ Openscreen, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.
  • Haldar S; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nam. 2, 166 10 Prague 6, Czech Republic; Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic.
  • Köprülüoglu C; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nam. 2, 166 10 Prague 6, Czech Republic; Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic.
  • Ajani H; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nam. 2, 166 10 Prague 6, Czech Republic; Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic.
  • Brahmkshatriya PS; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
  • Jorda R; Laboratory of Growth Regulators, Faculty of Science, Palacký University, Institute of Experimental Botany, Slechtitelu 27, 783 71 Olomouc, Czech Republic.
  • Krystof V; Laboratory of Growth Regulators, Faculty of Science, Palacký University, Institute of Experimental Botany, Slechtitelu 27, 783 71 Olomouc, Czech Republic.
  • Hobza P; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nam. 2, 166 10 Prague 6, Czech Republic; Regional Center of Advanced Technologies and Materials, Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic.
  • Echalier A; Centre de Biochimie Structurale, CNRS UMR 5048 - UM - INSERM U 1054, 29 rue de Navacelles, 34090 Montpellier, France.
  • Paruch K; Department of Chemistry, CZ Openscreen, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; International Clinical Research Center, St. Anne's University Hospital Brno, Pekarská 53, 656 91 Brno, Czech Republic. Electronic address: paruch@chemi.muni.cz.
  • Lepsík M; Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nam. 2, 166 10 Prague 6, Czech Republic. Electronic address: lepsik@uochb.cas.cz.
Eur J Med Chem ; 126: 1118-1128, 2017 Jan 27.
Article em En | MEDLINE | ID: mdl-28039837
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Pirimidinas / Teoria Quântica / Solventes / Água / Domínio Catalítico / Quinase 2 Dependente de Ciclina Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: Eur J Med Chem Ano de publicação: 2017 Tipo de documento: Article País de afiliação: República Tcheca
Texto completo
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Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Pirimidinas / Teoria Quântica / Solventes / Água / Domínio Catalítico / Quinase 2 Dependente de Ciclina Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: Eur J Med Chem Ano de publicação: 2017 Tipo de documento: Article País de afiliação: República Tcheca