title: Prospects of Applying Enhanced Semi-Empirical QM Methods for 2101 Virtual Drug Design.
abstract: 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 when it comes to non-covalent intermolecular forces, which usually dominate the protein/ligand interactions that are central to virtual drug design. Enhanced SQM methods thus offer a very promising way to improve upon the current state of the art in the field of virtual drug design.
authors.forename: Nusret Duygu
authors.initials: ND
authors.lastname: Yilmazer
authors.affiliation: Institute for Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, D-89069 Ulm, Germany. martin.korth@uni-ulm.de.
authors.forename: Martin
authors.initials: M
authors.lastname: Korth
mesh_terms: D015195:Drug Design; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics