3D Connectivity Indices in QSPR/QSAR Studies

  title={3D Connectivity Indices in QSPR/QSAR Studies},
  author={Ernesto Estrada and Enrique Molina P{\'e}rez},
  journal={Journal of chemical information and computer sciences},
  volume={41 3},
Topographic (3D) molecular connectivity indices based on molecular graphs weighted with quantum chemical parameters are used in QSPR and QSAR studies. These descriptors were compared to 2D connectivity indices (vertex and edge ones) and to quantum chemical descriptors in modeling partition coefficient (log P) and antibacterial activity of 2-furylethylene derivatives. In describing log P the 3D connectivity indices produced a significant improvement (more than 29%) in the predictive capacity of… CONTINUE READING