TOXICITY MODELLING OF SOME ACTIVE COMPOUNDS AGAINST K562 CANCER CELL LINE USING GENETIC ALGORITHM-MULTIPLE LINEAR REGRESSIONS

Journal of the Turkish Chemical Society, Section A: Chemistry

卷:4

关键词: QSAR;    Model;    External Validation;    Molecular descriptors;    Genetic algorithm;   

DOI  :  10.18596/jotcsa.287335

来源: DOAJ

【 摘 要 】

This research entails the modelling of the toxicity of anticancer compounds on K562 cell line, where 112 compounds that make up the data set were divided into training and test set to be used for developing and validating the model respectively. The internal and external validation parameter R2 for the training and test set given as 0.845 and 0.5316 respectively justifies the robustness and the ability of the model to predict toxicity of the compounds. WPSA-3 and minHBint7 molecular descriptor is responsible for about 50% of the overall effect on the model.

【 授权许可】

Unknown