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Leishmaniasis is a neglected disease transmitted in many tropical and sub-tropical countries, with few studies devoted to its treatment. In this work, the activities of two antileishmanial compound classes were modeled using Dragon descriptors, and multiple linear (MLR) and support vector machines (SVM) as linear and nonlinear regression methods,(More)
A comparison between dissolution profiles obtained by using a dissolution apparatus (conventional method) and the NIR diffuse reflectance spectra of a series of clonazepam-containing batches is reported. Ten different formulations with fixed amount of clonazepam and varying proportions of excipients were analyzed at seven dissolution times and three(More)
Few variables were selected from a pool of calculated Dragon descriptors through three different feature selection methods, namely genetic algorithm (GA), successive projections algorithm (SPA), and fuzzy rough set ant colony optimization (fuzzy rough set ACO). Each set of selected descriptors was regressed against the bioactivities of a series of glycogen(More)
The activities of a series of HIV reverse transcriptase inhibitor TIBO derivatives were recently modeled by using genetic function approximation (GFA) and artificial neural networks (ANN) on topological, structural, electronic, spatial and physicochemical descriptors. The prediction results were found to be superior to those previously established. In the(More)
A QSAR method based on MIA (multivariate image analysis) descriptors is applied to a series of 2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners, compounds with anti-HIV-1 activity. Two models were built in order to appraise the modelling capability when different drawing programs are used to create the set of molecules. Both models(More)
Four molecular descriptors were selected from a pool of variables using genetic algorithm, and then used to built a QSAR model for a series of 1-(azacyclyl)-3-arylsulfonyl-1H-pyrrolo[2,3-b]pyridines as 5-HT(6) receptor agonists or antagonists, useful for the treatment of central nervous system disorders. Simple multiple linear regression (MLR) and a(More)
The activities of a series of benzothiazole derivatives, some Candida albicans N-myristoyltransferase (Nmt) inhibitors, were modeled through MIA-QSAR (multivariate image analysis applied to quantitative structure-activity relationship) by using two different regression methods: N-PLS, applied to the three-way array, and PLS, applied to the unfolded array.(More)
Anti-HIV compounds comprise inhibitors of some different biological targets, like HIV protease, integrase and reverse transcriptase enzymes, and entry and fusion proteins. These drugs are usually administered in drug cocktails (AIDS cocktails); the use of a single multi-target anti-HIV-1 compound against AIDS would avoid a more exhaustive therapeutic(More)
The boiling points of a set of 58 aliphatic alcohols have been modeled through an image-based approach, in which descriptors are pixels (binaries) of 2D chemical structures. While some simple descriptors, such as molecular weight, do not account for some structural influences (e.g., in chain and position isomerism) on the studied property, the MIA-QSPR(More)