A radial-distribution-function approach for predicting rodent carcinogenicity.
Carcinogenic activity has been investigated using the Radial-Distribution-Function (RDF) approach. A discriminant model was developed to predict the carcinogenic and non-carcinogenic activity on a data set of 188 compounds. The percentage of overall classification was 76.4% for the carcinogenic chemicals and 72.5% for the non-carcinogenic chemicals. The predictive power of the model was validated by two tests: a cross-validation by the resubstitution technique and a test set (compounds not used in the development of the model) with 79.3 and 72.5% good classification, respectively. The RDF descriptors were compared with eight other methodologies; Constitutional, Molecular walks counts, Galvez topological charge indices, 2D autocorrelations, Randić molecular profiles, Geometrical, 3D-MORSE, and WHIM, demonstrating that the RDF descriptors are better to the rest of the approaches used.
Morales
Aliuska Helguera
AH
Department of Chemistry, Central University of Las Villas, Santa Clara, Villa Clara, 54830, Cuba.
Cabrera Pérez
Miguel Angel
MA
González
Maykel Pérez
MP
D000818:Animals; D015197:Carcinogenicity Tests; D002273:Carcinogens / Q000737:chemistry / Q000633:toxicity; D008958:Models, Molecular; D008962:Models, Theoretical; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D012377:Rodentia; D012378:Rodenticides / Q000737:chemistry* / Q000633:toxicity
D002273:Carcinogens; D012378:Rodenticides