Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis.

Highlights: [•] Robust and predictive models were built by using MLR, CoMFA and CoMSIA methods. [•] Position R1: A small hydrophobic electro-donating group benefits the bioactivity. [•] Position R2: A hydrophobic and electronegative atom is expected, especially halogen. [•] Position R4: Important to the solubility, an electro-withdrawing group is expected. [•] Position R5: A bulky connected with benzene by an electro-donating atom is preferred. [Copyright &y& Elsevier]