Prediction of organophosphorus acetylcholinesterase inhibition using three-dimensional quantitative structure-activity relationship (3D-QSAR) methods

Toxicological Sciences

Volumn 63, Issue 2, 2001, Pages 223-232

  El Yazal, Jamal ^a   Rao, Shashidhar N ^b   Mehl, Adrea ^b   Slikker Jr , William ^a  

^a NATIONAL CENTER FOR TOXICOLOGICAL RESEARCH   (United States)

^b ACCELRYS INC   (United States)

Author keywords

3 D pharmacophore; Conformation; Hydrogen bond acceptor; Hydrophobic; Hypothesis; Insecticides

Indexed keywords

ACETYLCHOLINE; ACETYLCHOLINESTERASE; CHLORPYRIFOS; CHOLINESTERASE INHIBITOR; DICHLORVOS; DYFLOS; ESTERASE; HETEROCYCLIC COMPOUND; HYDROGEN; METRIFONATE; NEUROTRANSMITTER; ORGANOPHOSPHORUS COMPOUND; PARAOXON; PHENYLSALIGENIN PHOSPHATE; PHOSPHATE; PHOSPHORIC ACID O,O DIBUTYL O (2,2 DICHLOROVINYL) ESTER; TOLYL SALIGENINE PHOSPHATE; UNCLASSIFIED DRUG;

ARTICLE; BIOLOGY; CATALYST; CENTRAL NERVOUS SYSTEM DISEASE; CONTROLLED STUDY; CORRELATION FUNCTION; DATA BASE; DRUG DESIGN; DRUG MECHANISM; DRUG STRUCTURE; ENZYME CONFORMATION; ENZYME DEGRADATION; ENZYME INHIBITION; HUMAN; HUMAN CELL; HYDROGEN BOND; HYDROPHOBICITY; IC 50; NEUROTOXICITY; PHARMACOPHORE; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCREENING; THREE DIMENSIONAL IMAGING;

ALGORITHMS; BINDING SITES; CHOLINESTERASE INHIBITORS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DATABASES, FACTUAL; DRUG DESIGN; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; MODELS, STRUCTURAL; MOLECULAR CONFORMATION; MOLECULAR WEIGHT; NEUROBLASTOMA; ORGANOPHOSPHORUS COMPOUNDS; PREDICTIVE VALUE OF TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; STATISTICS; THERMODYNAMICS;

EID: 0034779028     PISSN: 10966080     EISSN: None     Source Type: Journal    
DOI: 10.1093/toxsci/63.2.223     Document Type: Article

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