Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design.

@article{Yilmazer2016ProspectsOA,
  title={Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design.},
  author={Nusret Duygu Yilmazer and Martin Korth},
  journal={Current medicinal chemistry},
  year={2016},
  volume={23 20},
  pages={
          2101-11
        }
}
The last five years have seen a renaissance of semiempirical quantum mechanical (SQM) methods in the field of virtual drug design, largely due to the increased accuracy of so-called enhanced SQM approaches. These methods make use of additional terms for treating dispersion (D) and hydrogen bond (H) interactions with an accuracy comparable to dispersion-corrected density functional theory (DFT-D). DFT-D in turn was shown to provide an accuracy comparable to the most sophisticated QM approaches… CONTINUE READING