A computational workflow for the design of irreversible inhibitors of protein kinases

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 3, 2010, Pages 183-194

  Rio, Alberto Del ^a   Sgobba, Miriam ^a   Parenti, Marco Daniele ^a   Degliesposti, Gianluca ^a   Forestiero, Rosetta ^a   Percivalle, Claudia ^b   Conte, Pier Franco ^a   Freccero, Mauro ^b   Rastelli, Giulio ^a  

^a UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^b UNIVERSITY OF PAVIA   (Italy)

Author keywords

Binding free energy; Cysteine trap; ERK2; Generalized amber force field; Irreversible inhibition; Michael acceptors; Molecular dynamics; Protein kinases

Indexed keywords

AMINO ACIDS; BINDING ENERGY; COMPLEXATION; COMPUTATIONAL CHEMISTRY; DECISION MAKING; ENZYMES; FREE ENERGY; LIGANDS; SCAFFOLDS (BIOLOGY);

AMBER FORCE-FIELD; BINDING FREE ENERGY; COMPUTATIONAL WORKFLOWS; CYSTEINE TRAP; ERK2; GENERALIZED AMBER FORCE FIELD; IRREVERSIBLE INHIBITIONS; MICHAEL ACCEPTORS; PROTEIN KINASE;

MOLECULAR DYNAMICS;

ADENOSINE TRIPHOSPHATE; CYSTEINE; HYPOTHEMYCIN; MITOGEN ACTIVATED PROTEIN KINASE 1; MITOGEN ACTIVATED PROTEIN KINASE INHIBITOR; PROTEIN KINASE INHIBITOR; UNCLASSIFIED DRUG; ANTINEOPLASTIC AGENT;

AMINO ACID SEQUENCE; AUTOMATION; BINDING AFFINITY; BINDING KINETICS; CHEMICAL MODIFICATION; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; COVALENT BOND; DATA BASE; DRUG DESIGN; DRUG SELECTIVITY; DRUG STRUCTURE; ENZYME INACTIVATION; FREE ENERGY; LIGAND BINDING; METHODOLOGY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL; REVIEW; SEQUENCE ALIGNMENT; ARTICLE; BINDING SITE; CHEMISTRY; DRUG ANTAGONISM; HUMAN; MOLECULAR GENETICS; PROTEIN BINDING; PROTEIN CONFORMATION; STRUCTURE ACTIVITY RELATION;

AMINO ACID SEQUENCE; ANTINEOPLASTIC AGENTS; BINDING SITES; CYSTEINE; DRUG DESIGN; HUMANS; MITOGEN-ACTIVATED PROTEIN KINASE 1; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77954945271     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9324-x     Document Type: Review

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