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
Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS.
pKa modeling and prediction of a series of pH indicators through genetic algorithm-least square support vector regression
On the use of PLS and N-PLS in MIA-QSAR : Azole antifungals
Prediction of drug dissolution profiles from tablets using NIR diffuse reflectance spectroscopy: a rapid and nondestructive method.
MIA-QSAR: a simple 2D image-based approach for quantitative structure–activity relationship analysis
The anomeric effect on the basis of natural bond orbital analysis.
- M. P. Freitas
- ChemistryOrganic and 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.
Feature Selection and Linear/Nonlinear Regression Methods for the Accurate Prediction of Glycogen Synthase Kinase-3β Inhibitory Activities
- M. Goodarzi, M. P. Freitas, Richard Jensen
- Computer ScienceJournal of Chemical Information and Modeling
- 1 April 2009
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.
The search for new COX-2 inhibitors: a review of 2002 – 2008 patents
- Teodorico C. Ramalho, M. V. Rocha, E. F. D. da Cunha, M. P. Freitas
- Medicine, BiologyExpert Opinion on Therapeutic Patents
- 19 August 2009
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.
Computational analysis and physico-chemical characterization of an inclusion compound between praziquantel and methyl-β-cyclodextrin for use as an alternative in the treatment of schistosomiasis
The results suggest that the association of PZQ with MeCD could be a good alternative for the treatment of schistosomiasis.