Spela Zuperl

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Alongside the validation, the concept of applicability domain (AD) is probably one of the most important aspects which determine the quality as well as reliability of the established quantitative structure-activity relationship (QSAR) models. To date, a variety of approaches for AD estimation have been devised which can be applied to particular type of QSAR(More)
We present a chemometrics study in which we show the identity or degree of similarity of 3D protein structures of various G-CSF (Granulocyte Colony-Stimulating Factor) isolates. The G-CSF isolates share the same amino acid sequence, but the preparation was carried out by somehow diverse technologies. The comparison of 3D structures was made on the basis of(More)
The transport activity of a membrane protein, bilitranslocase (T.C. # 2.A.65.1.1), which acts as a transporter of bilirubin from blood to liver cells, was experimentally determined for a large set of various endogenous compounds, drugs, purine and pyrimidine derivatives. On these grounds, the structure-activity models were developed following the OECD(More)
Large worldwide use of chemicals has caused great concern about their possible adverse effects on human health, flora and fauna. Increased production of new chemicals has also increased demand for their risk assessment. Traditionally, results from animal tests have been used to assess toxicity of chemicals. However, such methods are ethically questionable(More)
Membrane proteins represent about a third of the gene products in most organisms, as revealed by the genome sequencing projects. They account for up to two thirds of known drugable targets, which emphasizes their critical pharmaceutical importance. Here we present a study on bilitranslocase (BTL) (TCDB 2.A.65), a membrane protein primarily involved in the(More)
Membrane transport proteins are essential for cellular uptake of numerous salts, nutrients and drugs. Bilitranslocase is a transporter, specific for water-soluble organic anions, and is the only known carrier of nucleotides and nucleotide-like compounds. Experimental data of bilitranslocase ligand specificity for 120 compounds were used to construct(More)
We present an approach towards structure elucidation of bilitranslocase, the membrane protein which transports bilirubin from blood to liver cells. The sequence and secondary structure information of transmembrane segments of proteins with known 3D structure is exploited to predict the transmembrane domains of structurally unresolved target protein. With(More)
Using a combination of genomic and post-genomic approaches is rapidly altering the number of identified human influx carriers. A transmembrane protein bilitranslocase (TCDB 2.A.65) has long attracted attention because of its function as an organic anion carrier. It has also been identified as a potential membrane transporter for cellular uptake of several(More)
BACKGROUND CPANNatNIC is software for development of counter-propagation artificial neural network models. Besides the interface for training of a new neural network it also provides an interface for visualisation of the results which was developed to aid in interpretation of the results and to use the program as a tool for read-across. RESULTS The work(More)
On the set of 53 trypsin inhibitors the affinity to the covalent bound ligands is modeled using linear (MLR) and non-linear (ANN) methods. Each compound is represented by 343 chemical descriptors. The hypothesis was that linear models are not sufficiently flexible to yield the best model, because in MLR (multiple regression analysis) the number of variables(More)