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Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017.

QsarDB Repository

Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017.

QDB archive DOI: 10.15152/QDB.202   DOWNLOAD

QsarDB content

Property pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]

Compounds: 71 | Models: 2 | Predictions: 4

Eq.1: Antiviral binding affinity for NNRTIs

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

training training 31 0.708 0.448
validation external validation 8 0.725 0.510
Eq.3: Antiviral binding affinity for NRTIs

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

training training 26 0.700 0.579
validation external validation 6 0.745 0.542

Citing

When using this data, please cite the original article and this QDB archive:

  • Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, http://dx.doi.org/10.1016/j.jmgm.2017.06.019

  • Viira, B.; Garcia-Sosa, A. T.; Maran, U. QDB archive #202. QsarDB repository, 2017. http://dx.doi.org/10.15152/QDB.202

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dc.date.accessioned 2017-06-16T12:45:06Z
dc.date.available 2017-06-16T12:45:06Z
dc.date.issued 2017-06-16
dc.identifier.uri http://hdl.handle.net/10967/202
dc.identifier.uri http://dx.doi.org/10.15152/QDB.202
dc.description.abstract Human immunodeficiency virus (HIV-1) reverse transcriptase is a major target for designing anti-HIV drugs. Developed inhibitors are divided into non-nucleoside analog reverse-transcriptase inhibitors (NNRTIs) and nucleoside analog reverse-transcriptase inhibitors (NRTIs) depending on their mechanism. Given that many inhibitors have been studied and for many of them binding affinity constants have been calculated, it is beneficial to analyze the chemical landscape of these families of inhibitors and correlate these inhibition constants with molecular structure descriptors. For this, the HIV-1 RT data was retrieved from the ChEMBL database, carefully curated, and original literature verified, grouped into NRTIs and NNRTIs, analyzed using a hierarchical scaffold classification method and modelled with best multi-linear regression approach. Analysis of the HIV-1 NNRTIs subset results in ten different common structural parent types of oxazepanone, piperazinone, pyrazine, oxazinanone, diazinanone, pyridine, pyrrole, diazepanone, thiazole, and triazine. The same analysis for HIV-1 NRTIs groups structures into four different parent types of uracil, pyrimide, pyrimidione, and imidazole. Each scaffold tree corresponding to the parent types has been carefully analyzed and examined, and changes in chemical structure favorable to potency and stability are highlighted. For both subsets, descriptive and predictive QSAR models are derived, discussed and externally validated, revealing general trends in relationships between molecular structure and binding affinity constants in structurally diverse datasets.
dc.publisher Birgit Viira
dc.publisher Garcia-Sosa, Alfonso T.
dc.publisher Maran, Uko
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017.
qdb.property.endpoint 6. Other (Antiviral binding affinity) en_US
qdb.descriptor.application CODESSA 2.20
bibtex.entry article en_US
bibtex.entry.author Viira, Birgit
bibtex.entry.author Garcia-Sosa, Alfonso T.
bibtex.entry.author Maran, Uko
bibtex.entry.doi 10.1016/j.jmgm.2017.06.019
bibtex.entry.journal J. Mol. Graph. Model. en_US
bibtex.entry.title Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets en_US
bibtex.entry.year 2017
qdb.model.type Regression model (regression)


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