Martin Smiesko

Publication Activity (10 Years)

Years Active: 2004-2021
Publications (10 Years): 7

Top Topics

Signal Transduction Pathways

Molecular Dynamics Simulations

Predictive Power

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

Publications

André Fischer, Gabriela Frehner, Markus A. Lill, Martin Smiesko
Conformational Changes of Thyroid Receptors in Response to Antagonists. J. Chem. Inf. Model. 61 (2) (2021)
André Fischer, Florian Häuptli, Markus A. Lill, Martin Smiesko
Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds. J. Chem. Inf. Model. 61 (2) (2021)
Charleen G. Don, Martin Smiesko
Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. J. Chem. Inf. Model. 60 (12) (2020)
Joel Wahl, Martin Smiesko
Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules. J. Chem. Inf. Model. 59 (2) (2019)
André Fischer, Martin Smiesko
Ligand Pathways in Nuclear Receptors. J. Chem. Inf. Model. 59 (7) (2019)
André Fischer, Charleen G. Don, Martin Smiesko
Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6. J. Chem. Inf. Model. 58 (9) (2018)
Oya Gürsoy, Martin Smiesko
Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? J. Cheminformatics 9 (1) (2017)
Martin Smiesko
DOLINA - Docking Based on a Local Induced-Fit Algorithm: Application toward Small-Molecule Binding to Nuclear Receptors. J. Chem. Inf. Model. 53 (6) (2013)
Gianluca Rossato, Beat Ernst, Angelo Vedani, Martin Smiesko
AcquaAlta: A Directional Approach to the Solvation of Ligand-Protein Complexes. J. Chem. Inf. Model. 51 (8) (2011)
Paolo Mazzatorta, Martin Smiesko, Elena Lo Piparo, Emilio Benfenati
QSAR Model for Predicting Pesticide Aquatic Toxicity. J. Chem. Inf. Model. 45 (6) (2005)
Martin Smiesko, Emilio Benfenati
Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity. J. Chem. Inf. Model. 45 (2) (2005)
Martin Smiesko, Emilio Benfenati
Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries. J. Chem. Inf. Model. 44 (3) (2004)