Search Results - "Smiesko, M"

Interaction field based and hologram based QSAR analysis of propafenone-type modulators of multidrug resistance by Kaiser, D, Smiesko, M, Kopp, S, Chiba, P, Ecker, G F

“…Overexpression of membrane bound, ATP-dependent transport proteins is one of the predominant mechanisms leading to multiple drug resistance in tumor therapy as…”
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OpenVirtualToxLab—A platform for generating and exchanging in silico toxicity data by Smieško, M., Vedani, A., Dobler, M.

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In Silico Toxicology in Drug Discovery -- Concepts Based on Three-dimensional Models by Vedani, Angelo, Smiesko, Martin

“…Animal testing is still compulsory worldwide, for the approval of drugs and chemicals produced in large quantities. Computer-assisted (in silico) technologies…”
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P17-26 Assessment of anabolic steroids impact on 5β-reductase by virtual screening and in vitro approaches by Kedzierski, J., Allard, J.A., Odermatt, A., Smieško, M.

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Mixed-model QSAR at the human mineralocorticoid receptor: Predicting binding mode and affinity of anabolic steroids by Peristera, Ourania, Spreafico, Morena, Smiesko, Martin, Ernst, Beat, Vedani, Angelo

“…We present a computational study on the human mineralocorticoid receptor (hMR) that is based on multi-dimensional quantitative structure–activity relationships…”
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QSAR Model for Predicting Pesticide Aquatic Toxicity by Mazzatorta, Paolo, Smiesko, Martin, Lo Piparo, Elena, Benfenati, Emilio

“…A hierarchical QSAR approach was applied for the prediction of acute aquatic toxicity. Chemical structures were encoded into molecular descriptors by an…”
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Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries by Smiesko, Martin, Benfenati, Emilio

“…Predictive models for the aquatic toxicity of aldehydes were designed for a set of 50 aromatic or aliphatic compounds containing at least one aldehyde group,…”
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P12-08 Biological evaluation of pharmaceuticals inhibiting 11β-hydroxylase identified by virtual screening by Jäger, M.C., Kędzierski, J., Gell, V.J., Wey, T., Winter, D.V., Schuster, D., Smieško, M., Odermatt, A.

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P16-24: In silico and in vitro workflow to identify pharmaceuticals inhibiting CYP17A1 and CYP11B1 by Jäger, M.-C., Kędzierski, J., Gell, V., Wey, T., Naem, S., Winter, D.V., Schuster, D., Smieško, M., Odermatt, A.

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VirtualToxLab - in silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. Two years and 2,000 compounds of experience: a progress report by Vedani, Angelo, Smiesko, Martin, Spreafico, Morena, Peristera, Ourania, Dobler, Max

“…The VirtualToxLab is an in silico tool for predicting the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. It is based on a…”
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P10-02 Parabens and UV-filters activating retinoic acid-related orphan receptor γ(t) by Kley, M., Inderbinen, S.G., Zogg, M., Sellner, M., Fischer, A., Kędzierski, J., Boudon, S., Jetten, A.M., Smieško, M., Odermatt, A.

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Large-scale in silico screening of compounds contained in printing inks for food packaging materials by Smieško, M., Don, C., Meuwly, R., Kucsera, S., Brüschweiler, B.J.

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QSAR Models for Daphnia magna Toxicity Prediction of Benzoxazinone Allelochemicals and Their Transformation Products by Lo Piparo, Elena, Fratev, Filip, Lemke, Frank, Mazzatorta, Paolo, Smiesko, Martin, Fritz, Jona Ines, Benfenati, Emilio

“…The overall objective of this study is the ecotoxicological characterization of the benzoxazinone 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one (DIMBOA), the…”
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Accurate Aqueous Proton Dissociation Constants Calculations for Selected Angiotensin-Converting Enzyme Inhibitors by Sramko, Martin, Smiesko, Martin, Remko, Milan

“…Studies that allow computing values of aqueous proton dissociation constants (pK a ), gas phase proton affinities, and the free energy of solvation have been…”
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Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity by Smieško, Martin, Benfenati, Emilio

“…Ab initio Density Functional Theory methods at the B3LYP/6-311+G(2d,p)//HF/3-21G(d) level in the gas and solvent phases (Conductor-like Polarizable Continuum…”
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Preliminary Analysis of Toxicity of Benzoxazinones and Their Metabolites for Folsomia candida by Lo Piparo, Elena, Smiesko, Martin, Mazzatorta, Paolo, Benfenati, Emilio, Idinger, Jacqueline, Blümel, Sylvia

“…The overall objective of this study was to explore the toxicity of benzoxazinone allelochemicals and their metabolites to Folsomia candida (Collembola: …”
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Substituent effects on gas-phase acidities of formic acid and its silicon and sulphur derivatives R − M(= X)XH(M = C., Si; X = O, S; R = H, F, CI, OH, NH2 and CH3) by REMKO, MILAN, SMIEŠKO, MARTIN, VAN DUIJNEN, PIET TH

“…Ab initio molecular orbital methods at the CBS-Q level of theory have been used to study the effect of substituent (F, Cl, NH 2 , OH and CH 3 ) on the…”
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Coordination and Thermodynamics of Stable Zn(II) Complexes in the Gas Phase by Smiesko, Martin, Remko, Milan

“…Ab initio molecular orbital methods in combination with DFT calculations were used to study the structural and thermodynamic properties of 17 complexes…”
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Use of the pharmacophore concept in drug design by Smiesko, M, Remko, M

“…The application of the pharmacophore concept to design new drugs is discussed. The focus is on the application of computer-assisted drug design methods (CADD)…”
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Theoretical study of mexiletine and its interaction with cationic and anionic receptor sites by Remko, Milan, Smieško, Martin, Beňová, Adriána

“…Theoretical methods are applied to study the antiarrhythmic (AA) mexiletine (1-(2,6-dimethylphenoxy)-2-aminopropane). The AM1 method is used to construct a…”
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