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List of works by Martin Smieško

A Dimerosesquiterpene and Sesquiterpene Lactones from Artemisia argyi Inhibiting Oncogenic PI3K/AKT Signaling in Melanoma Cells

scientific article published on 9 November 2022

A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes.

scientific article

A molecular-modeling toolbox aimed at bridging the gap between medicinal chemistry and computational sciences.

scientific article

Accurate aqueous proton dissociation constants calculations for selected angiotensin-converting enzyme inhibitors.

scientific article published in June 2008

Acid-Induced Rearrangement of Epoxygermacranolides: Synthesis of Furanoheliangolides and Cadinanes from Nobilin.

scientific article published on 18 December 2017

Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity

scientific article published on 14 January 2020

Andrographolide-loaded nanoparticles for brain delivery: Formulation, characterisation and in vitro permeability using hCMEC/D3 cell line

scientific article

Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules

scientific article published on 29 January 2019

Bisabololoxide derivatives from Artemisia persica, and determination of their absolute configurations by ECD

scientific article published on 23 September 2012

Caco-2 Permeability Studies and In Vitro hERG Liability Assessment of Tryptanthrin and Indolinone

scientific article published on 15 July 2016

Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.

scientific article published on 11 January 2017

Compounds from Toddalia asiatica: Immunosuppressant Activity and Absolute Configurations

scientific article published on 01 October 2020

Coordination and thermodynamics of stable Zn(II) complexes in the gas phase.

scientific article published in June 2003

DOLINA--docking based on a local induced-fit algorithm: application toward small-molecule binding to nuclear receptors.

scientific article

Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations

scientific article published on 03 December 2020

Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction.

scientific article published on 15 June 2018

FimH antagonists for the oral treatment of urinary tract infections: from design and synthesis to in vitro and in vivo evaluation.

scientific article published on 24 November 2010

FimH antagonists: bioisosteres to improve the in vitro and in vivo PK/PD profile

scientific article

Identification of GABA A receptor modulators in Kadsura longipedunculata and assignment of absolute configurations by quantum-chemical ECD calculations

scientific article

Improvement of Aglycone π-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists

scientific article published on 22 February 2019

In vitro blood-brain barrier permeability predictions for GABAA receptor modulating piperine analogs.

scientific article published on 24 March 2016

Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 687 Million Compounds

scientific article published on 03 March 2020

Interaction field based and hologram based QSAR analysis of propafenone-type modulators of multidrug resistance.

scientific article

Labdane Diterpenoids from Salvia leriifolia: Absolute Configuration, Antimicrobial and Cytotoxic Activities

scientific article published on 9 June 2016

Ligand Pathways in Nuclear Receptors

scientific article published on 11 July 2019

Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function

scientific article published in PLoS ONE

Mimetics of the tri- and tetrasaccharide epitope of GQ1balpha as myelin-associated glycoprotein (MAG) ligands

scientific article published on 21 August 2007

Mixed-model QSAR at the glucocorticoid receptor: predicting the binding mode and affinity of psychotropic drugs

scientific article published on 01 January 2009

Mixed-model QSAR at the human mineralocorticoid receptor: predicting binding mode and affinity of anabolic steroids.

scientific article published on 10 June 2009

Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6

article

OpenVirtualToxLab--a platform for generating and exchanging in silico toxicity data

scientific article

Pharmacokinetics and In Vitro Blood-Brain Barrier Screening of the Plant-Derived Alkaloid Tryptanthrin

scientific article published on 19 April 2016

Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds ⬇️

scientific article published on 21 May 2020

Pre-organization of the core structure of E-selectin antagonists

scientific article published on 30 December 2011

Predictive models for aquatic toxicity of aldehydes designed for various model chemistries

scientific article published on 01 May 2004

Probing small-molecule binding to cytochrome P450 2D6 and 2C9: An in silico protocol for generating toxicity alerts

scientific article published on December 3, 2010

Probing the carbohydrate recognition domain of E-selectin: the importance of the acid orientation in sLex mimetics.

scientific article

Profiling withanolide A for therapeutic targets in neurodegenerative diseases

scientific article published on 13 March 2019

Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

scientific article published on 15 May 2017

Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and Immunosuppressant Activity

scientific article published on 05 June 2019

Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution

scientific article published on 11 November 2019

Stabilization of branched oligosaccharides: Lewis(x) benefits from a nonconventional C-H···O hydrogen bond

scientific article published on 03 September 2013

Theoretical study of mexiletine and its interaction with cationic and anionic receptor sites

scientific article published on 01 October 1999

Thermodynamic Insight into the Effects of Water Displacement and Rearrangement upon Ligand Modifications using Molecular Dynamics Simulations

scientific article published on 30 May 2018

Thermodynamic descriptors derived from density functional theory calculations in prediction of aquatic toxicity.

scientific article published in March 2005

Using bisphenol A and its analogs to address the feasibility and usefulness of the CALUX-PPARγ assay to identify chemicals with obesogenic potential

scientific article published on 20 August 2018

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

scientific article

Validation of an immortalized human (hBMEC) in vitro blood-brain barrier model

scientific article published on 21 January 2016

VirtualToxLab - a platform for estimating the toxic potential of drugs, chemicals and natural products.

scientific article published on 4 April 2012

VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines.

scientific article published in January 2016

What contributes to an effective mannose recognition domain?

scientific article published on 4 December 2017

pKa determination by ¹H NMR spectroscopy - an old methodology revisited.

scientific article published on 24 December 2013

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