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Ant colony optimization as a feature selection method in the QSAR modeling of anti-HIV-1 activities of 3-(3,5-dimethylbenzyl)uracil derivatives using MLR, PLS and SVM regressions
M. Goodarzi, M.P. Freitas, and R. Jensen. Ant colony optimization as a feature selection method in the QSAR modeling of anti-HIV-1 activities of 3-(3,5-dimethylbenzyl)uracil derivatives using MLR,Expand
pKa modeling and prediction of a series of pH indicators through genetic algorithm-least square support vector regression
Abstract The pK a values of a series of 107 indicators have been modeled by means of a quantitative structure–property relationship (QSPR) approach based on physicochemical descriptors and differentExpand
On the use of PLS and N-PLS in MIA-QSAR : Azole antifungals
Abstract The antifungal activities of a series of azole derivatives have been modeled by using MIA (multivariate image analysis) descriptors. Two regression methods were applied to correlate suchExpand
MIA-QSAR: a simple 2D image-based approach for quantitative structure–activity relationship analysis
Abstract An accessible and quite simple QSAR method, based on 2D image analysis, is reported. A case study is carried out in order to compare this model with a previously reported sophisticatedExpand
The anomeric effect on the basis of natural bond orbital analysis.
  • M. P. Freitas
  • Chemistry, Medicine
  • Organic & biomolecular chemistry
  • 3 April 2013
In this study, hyperconjugation was shown to be dependent on the medium and NBO analysis explains quite well the estimated amounts of axial and equatorial 2-substituted tetrahydropyrans both in the gas phase and aqueous solution. Expand
Feature Selection and Linear/Nonlinear Regression Methods for the Accurate Prediction of Glycogen Synthase Kinase-3β Inhibitory Activities
Fuzzy rough set ACO is suggested as an improved variable selection method in QSAR for the class of GSK-3beta inhibitors through linear and nonlinear regression methods. Expand
The search for new COX-2 inhibitors: a review of 2002 – 2008 patents
Structural analogues of the COX-2 inhibitors celecoxib and valdecoxib, and novel potential pyridazine, triazole, indole and thione derivatives emerge as promising leads for the treatment of inflammation, pain and other diseases. Expand
Bi- and multilinear PLS coupled to MIA-QSAR in the prediction of antifungal activities of some benzothiazole derivatives.
In order to compare the results obtained through MIA descriptors with the predictions of a classical 2D QSAR, some representative physicochemical descriptors were calculated and regressed against the experimental pIC50 values through multiple linear regression, demonstrating that MIA-QSAR was superior for this series of compounds. Expand
MIA-QSAR coupled to principal component analysis-adaptive neuro-fuzzy inference systems (PCA-ANFIS) for the modeling of the anti-HIV reverse transcriptase activities of TIBO derivatives.
The predictive performance of the MIA-QSAR/PCA-ANFIS model was significantly better than the MIA/PLS and N-PLS models, as well as than the reported models based on CoMFA, CoMSIA, OCWLGI and classical descriptors, suggesting that the present methodology may be useful to solve other QSAR problems, specially those involving non-linearities. Expand
Introducing new dimensions in MIA-QSAR: a case for chemokine receptor inhibitors.
The bioactivities of a series of chemokine receptor (CCR2) inhibitors have been modeled using both conventional and atom color/size-dependent MIA-QSAR (namely aug-MIA-ZSAR); the latter showed to be better, indicating that 2D shape and substituent size are more significant descriptors than the conformational profiles required by field fit techniques. Expand