Raskevicius, V.; Kairys, V. Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. Curr. Comput.-Aided Drug Des. 2015, 3, 237-244.

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Raskevicius, V.; Kairys, V. Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. Curr. Comput.-Aided Drug Des. 2015, 3, 237-244.

QDB archive DOI: 10.15152/QDB.176   DOWNLOAD

QsarDB content

Property pKd: Binding affinity [log(mol)]

Eq3: CAII inhibition model 1

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining300.8860.229
Validation setexternal validation100.5660.362
Eq4: CAII inhibition model 2

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining300.8600.254
Validation setexternal validation100.6120.351
Eq5: CAII inhibition model 3

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining300.8320.278
Validation setexternal validation100.6310.340

Citing

When using this QDB archive, please cite (see details) it together with the original article:

  • Raškevičius, V. Data for: Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. QsarDB repository, QDB.176. 2016. http://dx.doi.org/10.15152/QDB.176

  • Raskevicius, V.; Kairys, V. Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. Curr. Comput.-Aided Drug Des. 2015, 3, 237-244. http://dx.doi.org/10.2174/1573409911666150916092624

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dc.date.accessioned2016-02-26T08:01:58Z
dc.date.available2016-02-26T08:01:58Z
dc.date.issued2016-02-26
dc.identifier.urihttp://hdl.handle.net/10967/176
dc.identifier.urihttp://dx.doi.org/10.15152/QDB.176
dc.description.abstractThe design of inhibitors specific for one relevant carbonic anhydrase isozyme is the major challenge in the new therapeutic agents development. Comparative computational chemical structure and biological activity relationship studies on a series of carbonic anhydrase II inhibitors, benzenesulfonamide derivatives, bearing pyrimidine moieties are reported in this paper using docking, Linear Interaction Energy (LIE), Metadynamics and Quantitative Structure Activity Relationship (QSAR) methods. The computed binding affinities were compared with the experimental data with the goal to explore strengths and weaknesses of various approaches applied to the investigated carbonic anhydrase/inhibitor system. From the tested methods initially only QSAR showed promising results (R2=0.83-0.89 between experimentally determined versus predicted pKd values.). Possible reasons for this performance were discussed. A modification of the LIE method was suggested which used an alternative LIE-like equation yielding significantly improved results (R2 between the experimentally determined versus the predicted ΔGbind improved from 0.24 to 0.50).
dc.publisherVytautas Raškevičius
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.titleRaskevicius, V.; Kairys, V. Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides. Curr. Comput.-Aided Drug Des. 2015, 3, 237-244.
qdb.property.endpoint6. Other (Binding affinity to CAII)en_US
qdb.descriptor.applicationE-Dragon 1.0en_US
qdb.prediction.applicationRen_US
bibtex.entryarticleen_US
bibtex.entry.authorRaskevicius, V.
bibtex.entry.authorKairys, V.
bibtex.entry.doi10.2174/1573409911666150916092624en_US
bibtex.entry.journalCurr. Comput.-Aided Drug Des.en_US
bibtex.entry.number11en_US
bibtex.entry.pages237-244en_US
bibtex.entry.titleComparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamidesen_US
bibtex.entry.volume3en_US
bibtex.entry.year2015
qdb.model.typeRegression model (regression)en_US


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