Atom based QSAR approach for the design of novel purine analogues for the inhibition of serine threonine kinases: An approach towards design of novel antiproliferative agents

A robust and reliable 3D QSAR model which is pharmacophore based has been developed in the present study, based on reported sequence of purine analogues for the inhibition of serine threonine class of cancer drug target. The present model showed statistical significance with regression coefficient value of r² = 0.98 and cross validation coefficient values of q² = 0.7725. The model was validated by allocating the compounds under two sets, namely, test and training set. The latter was made use to build model of QSAR whereas, the test was to endorse the QSAR model that was developed. Also the model showed a huge F value 654.7 and Pearson coefficient value of 0.8812, suggesting the accuracy of the model. The developed model could be utilized to develop selective inhibitors which are also novel, for serine threonine class of cancer drug targets.