Diverse Models for the Prediction of Dual mTOR and PI3K alpha Inhibitory Activities of Substituted 4-morpholinopyrrolopyrimidines

作者：Gupta Monika; Madan A K^*

来源：Letters in Drug Design and Discovery, 2014, 11(4): 454-473.

DOI：10.2174/15701808113106660089

• mTOR inhibitors and PI3K alpha inhibitors
• 4-morpholinopyrrolopyrimidines
• Topological descriptors
• Decision Tree
• Random forest
• Moving average analysis

The present study deals with successful utilization of both correlation and classification techniques for the development of diverse models for the prediction of dual mTOR and PI3K alpha inhibitory activities using a dataset comprising of 39 analogues of 4-morpholinopyrrolopyrimidines. Decision tree, random forest, moving average analysis (MAA) and multiple linear regression (MLR) were used to develop models for mTOR and PI3K alpha inhibitory activities. The proposed models were also found to be sensitive towards the cell inhibition against PC3. The models were assessed for statistical significance in terms of overall accuracy of prediction, specificity, sensitivity, Mathew's correlation coefficient (MCC) and intercorrelation analysis. The high predictability of the proposed models of diverse nature offers enormous potential for providing lead molecules for the development of potent medicinal agents for dual mTOR and PI3K alpha inhibition.

• 出版日期2014-5