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Journal of Computer-Aided Molecular Design

Volumn 15, Issue 1, 2001, Pages 67-80

Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity

(4) Gallegos, A a Robert, D a Girones X a Carbo Dorca R a

Author keywords

Atomic shell approximation (ASA) density functions; Carcinogenic activity; Molecular quantum similarity measures (MQSM); Percutaneous absorption; Polycyclic aromatic hydrocarbons (PAHs); Quantitative structure activity relationships (QSAR)

Indexed keywords

AROMATIZATION; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; MOLECULAR GRAPHICS; QUANTUM CHEMISTRY; TOXICITY;

ATOMIC SHELL; ATOMIC SHELL APPROXIMATION DENSITY FUNCTION; CARCINOGENIC ACTIVITY; MOLECULAR QUANTUM SIMILARITY; MOLECULAR QUANTUM SIMILARITY MEASURE; PERCUTANEOUS ABSORPTION; POLYCYCLIC AROMATIC HYDROCARBON; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM SIMILARITY MEASURES;

POLYCYCLIC AROMATIC HYDROCARBONS;

BENZ[A]ANTHRACENE; POLYCYCLIC AROMATIC HYDROCARBON DERIVATIVE;

ANIMAL TISSUE; ARTICLE; CALCULATION; CARCINOGENIC ACTIVITY; CHEMICAL STRUCTURE; COMPUTER AIDED DESIGN; CONTROLLED STUDY; DENSITY; IN VITRO STUDY; INTERMETHOD COMPARISON; NONHUMAN; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY; RAT; SKIN ABSORPTION;

EID: 0035144470 PISSN: 0920654X EISSN: None Source Type: Journal
DOI: 10.1023/A:1011150003086 Document Type: Article

Times cited : (36)

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