Qsar models for the reactivation of sarin inhibited acetylcholinesterase by quaternary pyridinium oximes based on monte carlo method

Current Computer-Aided Drug Design

Volumn 10, Issue 3, 2014, Pages 266-273

  Veselinović, Aleksandar M ^a   Veselinović, Jovana B ^a   Toropov, Andrey A ^b   Toropova, Alla P ^b   Nikolić, Goran M ^a  

^a UNIVERSITY OF NI   (Serbia)

^b MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

Author keywords

AChE reactivator; Chemoinformatics; CORAL; Drug design; Oximes; QSAR; SMILES

Indexed keywords

CALIBRATION; COMPUTATIONAL CHEMISTRY; COMPUTER AIDED DESIGN; MOLECULAR GRAPHICS; SOFTWARE TESTING;

ACETYLCHOLINESTERASE; ACETYLCHOLINESTERASE REACTIVATOR; CHEMOINFORMATICS; CORAL; DRUG DESIGN; ENTRY SYSTEM; OXIME; QSAR; QSAR MODEL; SIMPLIFIED MOLECULAR INPUT LINE ENTRY SYSTEM;

MONTE CARLO METHODS;

ACETYLCHOLINESTERASE; OXIME DERIVATIVE; QUATERNARY PYRIDINIUM OXIME; SARIN; UNCLASSIFIED DRUG; CHOLINESTERASE INHIBITOR; CHOLINESTERASE REACTIVATOR; OXIME; PYRIDINIUM DERIVATIVE;

ANALYTICAL PARAMETERS; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPUTER PROGRAM; DRUG DESIGN; ENZYME REACTIVATION; MOLECULAR MODEL; MONTE CARLO METHOD; QUANTITATIVE STRUCTURE ACTIVITY RELATION; ROBUSTNESS; VALIDATION STUDY; CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; DRUG EFFECTS; HUMAN;

ACETYLCHOLINESTERASE; CHOLINESTERASE INHIBITORS; CHOLINESTERASE REACTIVATORS; COMPUTER SIMULATION; COMPUTER-AIDED DESIGN; HUMANS; MODELS, MOLECULAR; MONTE CARLO METHOD; OXIMES; PYRIDINIUM COMPOUNDS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SARIN;

EID: 84934763921     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/1574886309666141126144848     Document Type: Article

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