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Consensus QSAR modelling of SIRT1 activators using simplex representation of molecular structure.

Authors
  • Chauhan, S1
  • Kumar, A1
  • 1 a Department of Pharmaceutical Sciences , Guru Jambheshwar University of Science and Technology , Hisar , India. , (India)
Type
Published Article
Journal
SAR and QSAR in Environmental Research
Publisher
Informa UK (Taylor & Francis)
Publication Date
Apr 01, 2018
Volume
29
Issue
4
Pages
277–294
Identifiers
DOI: 10.1080/1062936X.2018.1426626
PMID: 29390919
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

Hierarchical QSAR technology (HiT QSAR) was used for consensus QSAR modelling of 65 SIRT1 activators. Simplex representation of molecular structure (SiRMS) has been used for descriptor generation. The predictive QSAR models were developed using the partial least squares (PLS) method. The QSAR models were built up according to OECD principles. One hundred rounds of Y-scrambling were performed for each selected model to exclude chance correlations. A successful consensus model (r2 = 0.830, [Formula: see text] = 0.754) was obtained from the five best QSAR models. Leverage, ellipsoid and local tree domain of applicability (DA) approaches have been used for evaluation of the quality of predictions. Molecular fragments responsible for an increase and decrease of the activation properties have been determined by mechanistic interpretation of the developed QSAR model.

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