Quantitative structure-activity and toxicity relationship study of CCRF-CEM and RPMI 8402 cell line apoptosis with some anticancer compounds

This research entails the use of 112 anticancer compounds from NCI database to develop QSAR and QSTR models that could be used to predict the activity and toxicity of newly designed compounds which are within the applicability domain of the model. The QSAR/QSTR models of CCRF-CEM and RPMI 8402 cell lines were validated using OECD metric standard for external and internal validation, after which the data were subjected to leverage applicability domain test to identify the chemical space within which the models are most effective. The mean effect of the molecular descriptors in the models were calculated to ascertain the descriptors with the most significant effect on the activities and toxicities of the data set, the result suggests that an increase in the number of double bonds and rings system in the molecules will improve their biological activities and greatly decrease their toxicity at the same time.

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