Sereina Riniker, Ph.D.
Affiliations: | Chemistry | Eidgenössische Technische Hochschule Zürich, Zürich, ZH, Switzerland |
Area:
Computational ChemistryWebsite:
http://www.riniker.ethz.ch/people/rinikerGoogle:
"Sereina Riniker"Mean distance: 8.99 | S | N | B | C | P |
Parents
Sign in to add mentor| Wilfred F. van Gunsteren | grad student | 2009-2012 | ETH Zürich |
| Greg Landrum | post-doc | 2012-2014 | Novartis Institutes for BioMedical Research |
BETA: Related publications
See more...
Publications
|
You can help our author matching system! If you notice any publications incorrectly attributed to this author, please sign in and mark matches as correct or incorrect. |
| Landrum GA, Beckers M, Lanini J, et al. (2023) SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches. Journal of Cheminformatics. 15: 119 |
| Thürlemann M, Böselt L, Riniker S. (2023) Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions. Journal of Chemical Theory and Computation. 19: 562-79 |
| Rieder SR, Ries B, Kubincová A, et al. (2022) Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff. The Journal of Chemical Physics. 157: 104117 |
| Esposito C, Landrum GA, Schneider N, et al. (2021) GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. Journal of Chemical Information and Modeling |
| van Gunsteren WF, Daura X, Fuchs PFJ, et al. (2020) On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry |
| Stadelmann T, Subramanian G, Menon S, et al. (2020) Connecting the conformational behavior of cyclic octadepsipeptides with their ionophoric property and membrane permeability. Organic & Biomolecular Chemistry |
| König G, Glaser N, Schroeder B, et al. (2020) An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. Journal of Chemical Information and Modeling |
| Esposito C, Wang S, Lange UEW, et al. (2020) Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates. Journal of Chemical Information and Modeling |
| Gebhardt J, Kiesel M, Riniker S, et al. (2020) Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. Journal of Chemical Information and Modeling |
| Awale M, Riniker S, Kramer C. (2020) Matched Molecular Series Analysis for ADME Property Prediction. Journal of Chemical Information and Modeling |