Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
---|---|---|---|---|
Training set | training | 30 | 0.886 | 0.229 |
Validation set | external validation | 10 | 0.566 | 0.362 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
---|---|---|---|---|
Training set | training | 30 | 0.860 | 0.254 |
Validation set | external validation | 10 | 0.612 | 0.351 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
Name | Type | n |
R2 |
σ |
---|---|---|---|---|
Training set | training | 30 | 0.832 | 0.278 |
Validation set | external validation | 10 | 0.631 | 0.340 |
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
dc.date.accessioned | 2016-02-26T08:01:58Z | |
dc.date.available | 2016-02-26T08:01:58Z | |
dc.date.issued | 2016-02-26 | |
dc.identifier.uri | http://hdl.handle.net/10967/176 | |
dc.identifier.uri | http://dx.doi.org/10.15152/QDB.176 | |
dc.description.abstract | The 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.publisher | Vytautas Raškevičius | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.title | 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.property.endpoint | 6. Other (Binding affinity to CAII) | en_US |
qdb.descriptor.application | E-Dragon 1.0 | en_US |
qdb.prediction.application | R | en_US |
bibtex.entry | article | en_US |
bibtex.entry.author | Raskevicius, V. | |
bibtex.entry.author | Kairys, V. | |
bibtex.entry.doi | 10.2174/1573409911666150916092624 | en_US |
bibtex.entry.journal | Curr. Comput.-Aided Drug Des. | en_US |
bibtex.entry.number | 11 | en_US |
bibtex.entry.pages | 237-244 | en_US |
bibtex.entry.title | Comparison of performance of docking, LIE, metadynamics and QSAR in predicting binding affinity of benzenesulfonamides | en_US |
bibtex.entry.volume | 3 | en_US |
bibtex.entry.year | 2015 | |
qdb.model.type | Regression model (regression) | en_US |
Name | Description | Format | Size | View |
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2015CCADD237.qdb.zip | Models for benzenesulfonamides | application/zip | 52.00Kb | View/ |