Design of potent human steroid 5α-reductase inhibitors: 3D-QSAR CoMFA, CoMSIA and docking studies

@article{Kumar2012DesignOP,
  title={Design of potent human steroid 5α-reductase inhibitors: 3D-QSAR CoMFA, CoMSIA and docking studies},
  author={Rajnish Kumar and Priyanka Malla and Abhilasha Verma and Manoj Kumar},
  journal={Medicinal Chemistry Research},
  year={2012},
  volume={22},
  pages={4568-4580}
}
3D-QSAR CoMFA, CoMSIA and docking studies were performed on a set of 4-azasteroidal human steroid 5α-reductase inhibitors. The models developed using maximal common substructure-based alignment was found to be reliable and significant with good predictive r 2 value. CoMSIA model developed using combination of steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor features has shown r cv 2  = 0.564 with six optimum components, r ncv 2  = 0.945, F value = 101.196, r… CONTINUE READING

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