Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries. - Martin Smiesko; Emilio Benfenati (J. Chem. Inf. Model., 2004)

QSAR Model for Predicting Pesticide Aquatic Toxicity. - Paolo Mazzatorta; Martin Smiesko; Elena Lo Piparo; Emilio Benfenati (J. Chem. Inf. Model., 2005)

Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity. - Martin Smiesko; Emilio Benfenati (J. Chem. Inf. Model., 2005)

AcquaAlta: A Directional Approach to the Solvation of Ligand-Protein Complexes. - Gianluca Rossato; Beat Ernst; Angelo Vedani; Martin Smiesko (J. Chem. Inf. Model., 2011)

DOLINA - Docking Based on a Local Induced-Fit Algorithm: Application toward Small-Molecule Binding to Nuclear Receptors. - Martin Smiesko (J. Chem. Inf. Model., 2013)

Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? - Oya Gürsoy; Martin Smiesko (J. Cheminformatics, 2017)

Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6. - André Fischer; Charleen G. Don; Martin Smiesko (J. Chem. Inf. Model., 2018)

Ligand Pathways in Nuclear Receptors. - André Fischer; Martin Smiesko (J. Chem. Inf. Model., 2019)

Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules. - Joel Wahl; Martin Smiesko (J. Chem. Inf. Model., 2019)

Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. - Charleen G. Don; Martin Smiesko (J. Chem. Inf. Model., 2020)

Conformational Changes of Thyroid Receptors in Response to Antagonists. - André Fischer; Gabriela Frehner; Markus A. Lill; Martin Smiesko (J. Chem. Inf. Model., 2021)

Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds. - André Fischer; Florian Häuptli; Markus A. Lill; Martin Smiesko (J. Chem. Inf. Model., 2021)