Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00523808" target="_blank" >RIV/61388963:_____/20:00523808 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11310/20:10422517
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jcim.9b01171" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jcim.9b01171</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jcim.9b01171" target="_blank" >10.1021/acs.jcim.9b01171</a>
Alternative languages
Result language
angličtina
Original language name
Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Information and Modeling
ISSN
1549-9596
e-ISSN
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Volume of the periodical
60
Issue of the periodical within the volume
3
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
1453-1460
UT code for WoS article
000526390800036
EID of the result in the Scopus database
2-s2.0-85082148168