Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds.

Martin Smiesko https://orcid.org/0000-0003-2758-2680 https://www.wikidata.org/entity/Q59688694 https://d-nb.info/gnd/1216270015

André Fischer Florian Häuptli Markus A. Lill Martin Smiesko Computational Assessment of Combination Therapy of Androgen Receptor-Targeting Compounds. 1001-1009 2021 61 J. Chem. Inf. Model. 2 https://doi.org/10.1021/acs.jcim.0c01194 db/journals/jcisd/jcisd61.html#FischerHLS21

André Fischer Gabriela Frehner Markus A. Lill Martin Smiesko Conformational Changes of Thyroid Receptors in Response to Antagonists. 1010-1019 2021 61 J. Chem. Inf. Model. 2 https://doi.org/10.1021/acs.jcim.0c01403 db/journals/jcisd/jcisd61.html#FischerFLS21

Charleen G. Don Martin Smiesko Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. 6642-6653 2020 60 J. Chem. Inf. Model. 12 https://doi.org/10.1021/acs.jcim.0c01091 https://www.wikidata.org/entity/Q103838381 db/journals/jcisd/jcisd60.html#DonS20

Joel Wahl Martin Smiesko Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules. 754-765 2019 59 J. Chem. Inf. Model. 2 https://doi.org/10.1021/acs.jcim.8b00826 https://www.wikidata.org/entity/Q91034551 db/journals/jcisd/jcisd59.html#WahlS19

André Fischer Martin Smiesko Ligand Pathways in Nuclear Receptors. 3100-3109 2019 59 J. Chem. Inf. Model. 7 https://doi.org/10.1021/acs.jcim.9b00360 https://www.wikidata.org/entity/Q93072608 db/journals/jcisd/jcisd59.html#FischerS19

André Fischer Charleen G. Don Martin Smiesko Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6. 1962-1975 2018 58 J. Chem. Inf. Model. 9 https://doi.org/10.1021/acs.jcim.8b00080 https://www.wikidata.org/entity/Q57151636 db/journals/jcisd/jcisd58.html#FischerDS18

Oya Gürsoy Martin Smiesko Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? 29:1-29:13 2017 9 J. Cheminformatics 1 https://doi.org/10.1186/s13321-017-0216-0 https://www.wikidata.org/entity/Q43068988 db/journals/jcheminf/jcheminf9.html#GursoyS17

Martin Smiesko DOLINA - Docking Based on a Local Induced-Fit Algorithm: Application toward Small-Molecule Binding to Nuclear Receptors. 1415-1423 2013 53 J. Chem. Inf. Model. 6 https://doi.org/10.1021/ci400098y https://www.wikidata.org/entity/Q34750689 db/journals/jcisd/jcisd53.html#Smiesko13

Gianluca Rossato Beat Ernst Angelo Vedani Martin Smiesko AcquaAlta: A Directional Approach to the Solvation of Ligand-Protein Complexes. 1867-1881 2011 51 J. Chem. Inf. Model. 8 https://doi.org/10.1021/ci200150p https://www.wikidata.org/entity/Q51552985 db/journals/jcisd/jcisd51.html#RossatoEVS11

Martin Smiesko Emilio Benfenati Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity. 379-385 2005 45 J. Chem. Inf. Model. 2 https://doi.org/10.1021/ci049684a https://www.wikidata.org/entity/Q46241785 db/journals/jcisd/jcisd45.html#SmieskoB05

Paolo Mazzatorta Martin Smiesko Elena Lo Piparo Emilio Benfenati QSAR Model for Predicting Pesticide Aquatic Toxicity. 1767-1774 2005 45 J. Chem. Inf. Model. 6 https://doi.org/10.1021/ci050247l https://www.wikidata.org/entity/Q51959368 db/journals/jcisd/jcisd45.html#MazzatortaSPB05

Martin Smiesko Emilio Benfenati Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries. 976-984 2004 44 J. Chem. Inf. Model. 3 https://doi.org/10.1021/ci034219j https://www.wikidata.org/entity/Q80113720 db/journals/jcisd/jcisd44.html#SmieskoB04

Emilio Benfenati Charleen G. Don Beat Ernst André Fischer Gabriela Frehner Oya Gürsoy Florian Häuptli Markus A. Lill Paolo Mazzatorta Elena Lo Piparo Gianluca Rossato Angelo Vedani Joel Wahl