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Mutations in the gene autoimmune regulator (AIRE) cause autoimmune polyendocrinopathy candidiasis ectodermal dystrophy. AIRE is expressed in thymic medullary epithelial cells, where it promotes the expression of tissue-restricted antigens. By the combined use of biochemical and biophysical methods, we show that AIRE selectively interacts with histone H3(More)
Generally, computer-aided drug design is focused on screening of ligand molecules for a single protein target. The screening of several proteins for a ligand is a relatively new application of molecular docking. In the present study, complexes from the Brookhaven Protein Databank were used to investigate a docking approach of protein screening. Automated(More)
The binding sites of wild-type avian influenza A H5N1 neuraminidase, as well as those of the Tamiflu (oseltamivir)-resistant H274Y variant, were explored computationally to design inhibitors that target simultaneously several adjacent binding sites of the open conformation of the virus protein. The compounds with the best computed free energies of binding,(More)
A dataset of protein-drug complexes with experimental binding energy and crystal structure were analyzed and the performance of different docking engines and scoring functions (as well as components of these) for predicting the free energy of binding and several ligand efficiency indices were compared. The aim was not to evaluate the best docking method,(More)
BACKGROUND Research efforts in the field of descriptive and predictive Quantitative Structure-Activity Relationships or Quantitative Structure-Property Relationships produce around one thousand scientific publications annually. All the materials and results are mainly communicated using printed media. The printed media in its present form have obvious(More)
In this study, general and class-specific QSPR models for soil sorption, logK(OC), of 344 organic pollutants (0 < logK(OC) < 4.94) were developed using a large variety of theoretical molecular descriptors based only on molecular structure. Two general models were obtained. The first model was derived for a structurally representative set of 68 chemicals(More)
New hits against HIV-1 wild-type and Y181C drug-resistant reverse transcriptases were predicted taking into account the possibility of some of the known metabolism interactions. In silico hits against a set of antitargets (i.e., proteins or nucleic acids that are off-targets from the desired pharmaceutical target objective) are used to predict a simple,(More)
The quality of quantitative structure-activity relationship (QSAR) models depends on the quality of their constitutive elements including the biological activity, statistical procedure applied, and the physicochemical and structural descriptors. The aim of this study was to assess the comparative use of ab initio and semiempirical quantum chemical(More)
An approach for predicting acute aquatic toxicity, in the form of a quantitative structure-activity-activity relationship (QSAAR), is described. This study assessed relative toxic effects to a fish, Pimephales promelas, and a ciliate, Tetrahymena pyriformis, and attempted to form relationships between them. A good agreement between toxic potencies (R2 =(More)