Towards global QSAR model building for acute toxicity: Munro database case study

International Journal of Molecular Sciences

Volumn 15, Issue 10, 2014, Pages 18162-18174

  Chavan, Swapnil ^a   Nicholls, Ian A ^a,b   Karlsson, Björn C G ^a   Rosengren, Annika M ^a   Ballabio, Davide ^c   Consonni, Viviana ^c   Todeschini, Roberto ^c  

^a LINNAEUS UNIVERSITY   (Sweden)

^b UPPSALA UNIVERSITY   (Sweden)

^c UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Acute toxicity (LD50< inf>); Genetic algorithm (GA); k nearest neighbor (k NN); Munro database

Indexed keywords

ACUTE TOXICITY; ARTICLE; CHEMICAL DATABASE; CLASSIFICATION; COMPUTER MODEL; GENETIC ALGORITHM; LD 50; PREDICTION; PRINCIPAL COMPONENT ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SENSITIVITY AND SPECIFICITY; TOXICOLOGY; VALIDATION PROCESS; ANIMAL; BIOLOGICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; FACTUAL DATABASE; HUMAN; LD50; TOXICITY TESTING;

ORGANIC COMPOUND;

ANIMALS; DATABASES, FACTUAL; HUMANS; LETHAL DOSE 50; MODELS, BIOLOGICAL; MOLECULAR STRUCTURE; ORGANIC CHEMICALS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOXICITY TESTS, ACUTE;

EID: 84907834013     PISSN: 16616596     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms151018162     Document Type: Article

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