CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.
Classification data related to the Liver-Related Adverse Effects of Drugs have been studied with the CORAL software (http://www.insilico.eu/coral). Two datasets which contain compounds with two serum enzyme markers of liver toxicity: alanine aminotransferase (ALT, n=187) and aspartate aminotransferase (AST, n=209) are analyzed. Statistical quality of the prediction for ALT activity is n=35, Sensitivity = 0.5556, Specificity = 0.8077, and Accuracy = 0.7429. In the case of AST activity the prediction is characterized by n=42, Sensitivity = 0.6875, Specificity = 0.7692, and Accuracy = 0.7381. A number of structural alerts which can be related to the studied activities are revealed. It is the first attempt to build up the classification QSAR model by means of the Monte Carlo technique based on representation of the molecular structure by SMILES using the CORAL software.
Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy. andrey.toropov@marionegri.it
Andrey A
AA
Toropov
Alla P
AP
Toropova
Bakhtiyor F
BF
Rasulev
Emilio
E
Benfenati
Giuseppina
G
Gini
Danuta
D
Leszczynska
Jerzy
J
Leszczynski
D000410:Alanine Transaminase / Q000378:metabolism; D001219:Aspartate Aminotransferases / Q000378:metabolism; D056486:Chemical and Drug Induced Liver Injury / Q000145:classification*; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D008958:Models, Molecular; D009010:Monte Carlo Method; D004364:Pharmaceutical Preparations / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity; D012984:Software
D004364:Pharmaceutical Preparations; D001219:Aspartate Aminotransferases; D000410:Alanine Transaminase