3D-QSAR and molecular fragment replacement study on diaminopyrimidine and pyrrolotriazine ALK inhibitors.

Highlights: [•] We developed CoMFA, CoMSIA and Topomer CoMFA models for a series of ALK inhibitors. [•] Topomer Search was utilized for virtual screening to obtain suitable fragments. [•] Novel compounds were generated by molecular fragment replacement. [•] Novel compounds were evaluated by 3D-QSAR models prediction and docking analysis. [•] A set of novel derivatives with predicted activities were designed. [Copyright &y& Elsevier]