Quantum mechanical scoring: Structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines

Current Computer-Aided Drug Design

Volumn 9, Issue 1, 2013, Pages 118-129

  Brahmkshatriya, Pathik S ^a   Dobeš, Petr ^b   Fanfrlík, Jindřich ^a   Řezáč, Jan ^a   Paruch, Kamil ^c,d   Bronowska, Agnieszka ^e   Lepšík, Martin ^a   Hobza, Pavel ^a,f  

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

^b MASARYK MEMORIAL CANCER INSTITUTE   (Czech Republic)

^c MASARYK UNIVERSITY   (Czech Republic)

^d ST ANNE S UNIVERSITY HOSPITAL   (Czech Republic)

^e HITS GGmbH   (Germany)

^f PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

5 a pyrimidine; Binding affinity; Cyclin dependent kinase 2; PM6; Pyrazolo 1; QM SQM MM; Scoring function; Semiempirical quantum mechanics

Indexed keywords

AROMATIC COMPOUNDS; BINDING ENERGY; DESIGN FOR TESTABILITY; ENZYMES; MOLECULAR MODELING;

5-A]PYRIMIDINE; BINDING AFFINITIES; CYCLIN-DEPENDENT KINASE; CYCLIN-DEPENDENT KINASE 2; PM6; PYRAZOLO[1; QUANTUM MECHANIC/SQM/MM; QUANTUM MECHANICAL; SCORING FUNCTIONS; SEMIEMPIRICAL QUANTUM MECHANICS;

QUANTUM THEORY;

CYCLIN DEPENDENT KINASE 2 INHIBITOR; PYRAZOLO [1 5-A] PYRIMIDINE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CONFORMATION; CRYSTAL STRUCTURE; DRUG BINDING; ENERGY; IC 50; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PREDICTION; PROTEIN BINDING; PROTEIN INTERACTION; PROTEIN LIGAND INTERACTION; PROTEIN STRUCTURE; QUANTUM MECHANICS; SCORING SYSTEM; SOLVATION;

EID: 84876848837     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/1573409911309010011     Document Type: Article

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