Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein-Ligand Complexes in Cognate Docking.

Ajani, Haresh; Pecina, Adam; Eyrilmez, Saltuk M; Fanfrlík, Jindrich; Haldar, Susanta; Rezác, Jan; Hobza, Pavel; Lepsík, Martin

Ajani, Haresh; Pecina, Adam; Eyrilmez, Saltuk M; Fanfrlík, Jindrich; Haldar, Susanta; Rezác, Jan; Hobza, Pavel; Lepsík, Martin.

Afiliação

Ajani H; Department of Computational Chemistry, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, v.v.i., Flemingovo nam. 2, 16610 Praha 6, Czech Republic.
Pecina A; Department of Physical Chemistry, Palacký University, tr. 17. listopadu 1192/12, 77146 Olomouc, Czech Republic.
Eyrilmez SM; Department of Computational Chemistry, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, v.v.i., Flemingovo nam. 2, 16610 Praha 6, Czech Republic.
Fanfrlík J; Department of Computational Chemistry, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, v.v.i., Flemingovo nam. 2, 16610 Praha 6, Czech Republic.
Haldar S; Department of Physical Chemistry, Palacký University, tr. 17. listopadu 1192/12, 77146 Olomouc, Czech Republic.
Rezác J; Department of Computational Chemistry, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, v.v.i., Flemingovo nam. 2, 16610 Praha 6, Czech Republic.
Hobza P; Department of Computational Chemistry, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, v.v.i., Flemingovo nam. 2, 16610 Praha 6, Czech Republic.
Lepsík M; Department of Computational Chemistry, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, v.v.i., Flemingovo nam. 2, 16610 Praha 6, Czech Republic.

ACS Omega ; 2(7): 4022-4029, 2017 Jul 31.

Article em En | MEDLINE | ID: mdl-30023710

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: ACS Omega Ano de publicação: 2017 Tipo de documento: Article País de afiliação: República Tcheca

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