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Minireview: The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design
Martin Lepsík, Jan Rezáč, Michal Kolár, Adam Pecina, Pavel Hobza, Jindrich Fanfrlík
Issue 09/2013, pp. 921-931
This Minireview discusses the latest developments in modern quantum mechanics (QM)-based computer-aided drug design, especially using semiempirical QM (SQM) methods. It first tackles biochemical and biophysical quantities and the approaches to their measurements. Protein–ligand affinities are determined mostly by noncovalent interactions. The text thus illustrates how these can be accurately treated with SQM methods. Next, a construction of a modern SQM-based scoring function is presented and its applications listed. In summary, SQM-based scoring is a promising modern efficient strategy to be exploited in computer-aided drug design.