Samuel Genheden
Orcid: 0000-0002-7624-7363
According to our database1,
Samuel Genheden
authored at least 24 papers
between 2010 and 2024.
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Bibliography
2024
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition.
J. Cheminformatics, December, 2024
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges.
J. Chem. Inf. Model., January, 2024
2023
AiZynthTrain: Robust, Reproducible, and Extensible Pipelines for Training Synthesis Prediction Models.
J. Chem. Inf. Model., April, 2023
CoRR, 2023
2022
Mach. Learn. Sci. Technol., 2022
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction.
CoRR, 2022
2021
2020
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning.
J. Cheminformatics, 2020
2017
Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?
J. Chem. Inf. Model., November, 2017
Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.
J. Comput. Aided Mol. Des., 2017
2016
J. Comput. Aided Mol. Des., 2016
2015
Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model.
J. Comput. Chem., 2015
2014
A Large-Scale Test of Free-Energy Simulation Estimates of Protein-Ligand Binding Affinities.
J. Chem. Inf. Model., 2014
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.
J. Comput. Aided Mol. Des., 2014
Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge.
J. Comput. Aided Mol. Des., 2014
2012
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant.
J. Chem. Inf. Model., 2012
J. Chem. Inf. Model., 2012
A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections.
J. Comput. Chem., 2012
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
J. Comput. Aided Mol. Des., 2012
2011
Binding Affinities of Factor Xa Inhibitors Estimated by Thermodynamic Integration and MM/GBSA.
J. Chem. Inf. Model., 2011
A comparison of different initialization protocols to obtain statistically independent molecular dynamics simulations.
J. Comput. Chem., 2011
MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model.
J. Comput. Aided Mol. Des., 2011
J. Comput. Aided Mol. Des., 2011
2010