The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

TLDR

Protein–ligand affinities are largely governed by noncovalent interactions. This minireview surveys recent advances in quantum‑mechanics‑based computer‑aided drug design, focusing on semiempirical QM methods. The authors describe how biochemical and biophysical quantities are measured and how a modern SQM‑based scoring function is constructed and applied. SQM methods accurately capture noncovalent interactions, making SQM‑based scoring a promising and efficient strategy for drug design.

Abstract

Abstract 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.