about
FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profileOpenVirtualToxLab--a platform for generating and exchanging in silico toxicity data.Interaction field based and hologram based QSAR analysis of propafenone-type modulators of multidrug resistance.Probing the carbohydrate recognition domain of E-selectin: the importance of the acid orientation in sLex mimetics.A molecular-modeling toolbox aimed at bridging the gap between medicinal chemistry and computational sciences.DOLINA--docking based on a local induced-fit algorithm: application toward small-molecule binding to nuclear receptors.Identification of GABA A receptor modulators in Kadsura longipedunculata and assignment of absolute configurations by quantum-chemical ECD calculationsStabilization of branched oligosaccharides: Lewis(x) benefits from a nonconventional C-H···O hydrogen bond.Andrographolide-loaded nanoparticles for brain delivery: Formulation, characterisation and in vitro permeability using hCMEC/D3 cell line.A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes.Labdane Diterpenoids from Salvia leriifolia: Absolute Configuration, Antimicrobial and Cytotoxic Activities.Pharmacokinetics and In Vitro Blood-Brain Barrier Screening of the Plant-Derived Alkaloid Tryptanthrin.In vitro blood-brain barrier permeability predictions for GABAA receptor modulating piperine analogs.Validation of an immortalized human (hBMEC) in vitro blood-brain barrier model.Validation of UHPLC-MS/MS methods for the determination of kaempferol and its metabolite 4-hydroxyphenyl acetic acid, and application to in vitro blood-brain barrier and intestinal drug permeability studies.Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation.Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?Coordination and thermodynamics of stable Zn(II) complexes in the gas phase.Thermodynamic descriptors derived from density functional theory calculations in prediction of aquatic toxicity.Accurate aqueous proton dissociation constants calculations for selected angiotensin-converting enzyme inhibitors.What contributes to an effective mannose recognition domain?VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines.Acid-Induced Rearrangement of Epoxygermacranolides: Synthesis of Furanoheliangolides and Cadinanes from Nobilin.Mixed-model QSAR at the human mineralocorticoid receptor: predicting binding mode and affinity of anabolic steroids.VirtualToxLab - a platform for estimating the toxic potential of drugs, chemicals and natural products.pKa determination by ¹H NMR spectroscopy - an old methodology revisited.Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction.Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the functionTheoretical study of mexiletine and its interaction with cationic and anionic receptor sitesPredictive models for aquatic toxicity of aldehydes designed for various model chemistriesMimetics of the tri- and tetrasaccharide epitope of GQ1balpha as myelin-associated glycoprotein (MAG) ligandsMixed-model QSAR at the glucocorticoid receptor: predicting the binding mode and affinity of psychotropic drugsPre-organization of the core structure of E-selectin antagonistsBisabololoxide derivatives from Artemisia persica, and determination of their absolute configurations by ECDCaco-2 Permeability Studies and In Vitro hERG Liability Assessment of Tryptanthrin and IndolinoneThermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics SimulationsAssessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water MoleculesUsing bisphenol A and its analogs to address the feasibility and usefulness of the CALUX-PPARγ assay to identify chemicals with obesogenic potential
P50
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P50
description
researcher ORCID ID = 0000-0003-2758-2680
@en
wetenschapper
@nl
name
Martin Smieško
@ast
Martin Smieško
@en
Martin Smieško
@es
Martin Smieško
@nl
type
label
Martin Smieško
@ast
Martin Smieško
@en
Martin Smieško
@es
Martin Smieško
@nl
prefLabel
Martin Smieško
@ast
Martin Smieško
@en
Martin Smieško
@es
Martin Smieško
@nl
P106
P2456
P31
P496
0000-0003-2758-2680