The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

0397518 - ÚOCHB 2014 RIV DE eng J - Journal Article
Lepšík, Martin - Řezáč, Jan - Kolář, Michal - Pecina, Adam - Hobza, Pavel - Fanfrlík, Jindřich
The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design.
ChemPlusChem. Roč. 78, č. 9 (2013), s. 921-931. ISSN 2192-6506. E-ISSN 2192-6506
R&D Projects: GA ČR GBP208/12/G016
Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058
Institutional support: RVO:61388963
Keywords : computational chemistry * drug design * noncovalent interactions * quantum chemistry * semiempirical calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.242, year: 2013

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.
Permanent Link: http://hdl.handle.net/11104/0225132