Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein–Ligand Interactions

Nusret Duygu Yilmazer, Martin Korth
  • The Journal of Physical Chemistry, July 2013, American Chemical Society (ACS)
  • DOI: 10.1021/jp402719k

Comparing accurate methods for virtual drug design

What is it about?

Today, drug design is still based on intuition or rather approximate methods. Only recent years have seen the application of really accurate quantum chemical methods to this problem (SQM-DH, DFT-D, LCC). We benchmark fast SQM-DH methods against medium-level DFT-D methods, which were shown to be as accurate as high-level CC methods for the relevant interactions. Very promisingly, SQM-DH methods turn out to be almost as accurate as DFT-D methods, thus opening many opportunities to aid drug design.

Why is it important?

People tried to apply SQM methods to drug design for quite some time, but only 'DH'-corrected methods seem to be accurate enough. We show here that they are indeed sufficiently accurate even for realistic test cases. This now means that a fast and accurate quantum mechanical method is available to put virtual drug design on more solid ground.

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http://dx.doi.org/10.1021/jp402719k

The following have contributed to this page: Professor Martin Korth