Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design.

Abstract:

:The semiempirical quantum mechanical (SQM) methods used in drug design are commonly parametrized and tested on data sets of systems that may not be representative models for drug-biomolecule interactions in terms of both size and chemical composition. This is addressed here with a new benchmark data set, PLF547, derived from protein-ligand complexes, consisting of complexes of ligands with protein fragments (such as amino-acid side chains), with interaction energies based on MP2-F12 and DLPNO-CCSD(T) calculations. From these, composite benchmark interaction energies are also built for complexes of the ligand with the complete active site of the protein (PLA15 data set). These data sets are used to test multiple SQM methods with corrections for noncovalent interactions; the role of the solvation model in the calculations is tested as well.

journal_name

J Chem Inf Model

authors

Kříž K,Řezáč J

doi

10.1021/acs.jcim.9b01171

subject

Has Abstract

pub_date

2020-03-23 00:00:00

pages

1453-1460

issue

3

eissn

1549-9596

issn

1549-960X

journal_volume

60

pub_type

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