Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 3, 2011, Pages 223-235

  Dobeš, Petr ^b,c   Fanfrlík, Jindřich ^b   Řezáč, Jan ^b   Otyepka, Michal ^a   Hobza, Pavel ^a,b  

^a PALACKÝ UNIVERSITY   (Czech Republic)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^c UNIVERSITY HOSPITAL BRNO   (Czech Republic)

Author keywords

CDK2; Drug design; Non covalent interaction; PM6 DH2; Scoring function; Semiempirical quantum mechanical method

Indexed keywords

BINDING ENERGY; COMPLEXATION; DEFORMATION; ENTHALPY; FREE ENERGY; QUANTUM THEORY;

CDK2; DRUG DESIGN; INTERACTION ENTHALPIES; NON-COVALENT INTERACTION; PM6-DH2; QUANTUM MECHANICAL; QUANTUM MECHANICAL METHOD; SCORING FUNCTIONS; SEMI-EMPIRICAL; SEMIEMPIRICAL QUANTUM MECHANICAL METHOD;

LIGANDS;

CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE 2 INHIBITOR; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; ENTHALPY; ENTROPY; ENZYME INHIBITION; HYDROGEN BOND; MOLECULAR DOCKING; PM6-DH2 METHOD; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTUM MECHANICS; SCORING SYSTEM; STRUCTURE ANALYSIS; THERMODYNAMICS;

EID: 79955395664     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9413-5     Document Type: Article

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