ArticleMolecules (Basel, Switzerland)2011
QSAR models for CXCR2 receptor antagonists based on the genetic algorithm for data preprocessing prior to application of the PLS linear regression method and design of the new compounds using in silico virtual screening.
Article in Molecules (Basel, Switzerland), 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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17 citing papers in PubMed, 56 citations in OpenAlex.
- QSAR analysis on a large and diverse set of potent phosphoinositide 3-kinase gamma (PI3Kγ) inhibitors using MLR and ANN methods.Scientific reports · 2022Article
- Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge.Journal of molecular modeling · 2021Article
- Antiproliferative and Antiangiogenic Properties of New VEGFR-2-targeting 2-thioxobenzo[Molecules (Basel, Switzerland) · 2020Article
- 2D-QSAR Modeling and Molecular Docking Studies on 1ACS omega · 2020Article
- In Silico Studies on Triterpenoid Saponins Permeation through the Blood-Brain Barrier Combined with Postmortem Research on the Brain Tissues of Mice Affected by Astragaloside IV Administration.International journal of molecular sciences · 2020Article
- Free radical scavenging mechanism of 1,3,4-oxadiazole derivatives: thermodynamics of O-H and N-H bond cleavage.Heliyon · 2020Article
- 3-Hydroxypyrimidine-2, 4-dione Derivatives as HIV Reverse Transcriptase-Associated RNase H Inhibitors: QSAR Analysis and Molecular Docking Studies.Iranian journal of pharmaceutical research : IJPR · 2020Article
- FABP4 inhibitors 3D-QSAR model and isosteric replacement of BMS309403 datasets.Data in brief · 2019Article
- Application of Genetic Algorithms for Pixel Selection in MIA-QSAR Studies on Anti-HIV HEPT Analogues for New Design Derivatives.Iranian journal of pharmaceutical research : IJPR · 2019Article
- Maximal Unbiased Benchmarking Data Sets for Human Chemokine Receptors and Comparative Analysis.Journal of chemical information and modeling · 2018Article
- Article
- A Comparative QSAR Analysis, Molecular Docking and PLIF Studies of Some N-arylphenyl-2, 2-Dichloroacetamide Analogues as Anticancer Agents.Iranian journal of pharmaceutical research : IJPR · 2017Article
- In Silico Screening of IL-1β Production Inhibitors Using Chemometric Tools.Iranian journal of pharmaceutical research : IJPR · 2017Article
- Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach.Journal of molecular modeling · 2016Article
- QSAR study of HCV NS5B polymerase inhibitors using the genetic algorithm-multiple linear regression (GA-MLR).EXCLI journal · 2016Article
- Synthesis and in vitro antioxidant activity evaluation of 3-carboxycoumarin derivatives and QSAR study of their DPPH• radical scavenging activity.Molecules (Basel, Switzerland) · 2012Article
- An adaptive single-well stochastic resonance algorithm applied to trace analysis of clenbuterol in human urine.Molecules (Basel, Switzerland) · 2012Article
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The CXCR2 receptors play a pivotal role in inflammatory disorders and CXCR2 receptor antagonists can in principle be used in the treatment of inflammatory and related diseases. In this study, quantitative relationships between the structures of 130 antagonists of the CXCR2 receptors and their activities were investigated by the partial least squares (PLS) method. The genetic algorithm (GA) has been proposed for improvement of the performance of the PLS modeling by choosing the most relevant descriptors. The results of the factor analysis show that eight latent variables are able to describe about 86.77% of the variance in the experimental activity of the molecules in the training set. Power prediction of the QSAR models developed with SMLR, PLS and GA-PLS methods were evaluated using cross-validation, and validation through an external prediction set. The results showed satisfactory goodness-of-fit, robustness and perfect external predictive performance. A comparison between the different developed methods indicates that GA-PLS can be chosen as supreme model due to its better prediction ability than the other two methods. The applicability domain was used to define the area of reliable predictions. Furthermore, the in silico screening technique was applied to the proposed QSAR model and the structure and potency of new compounds were predicted. The developed models were found to be useful for the estimation of pIC₅₀ of CXCR2 receptors for which no experimental data is available.
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