E-LIB Suche - Ergebnisse für: Riniker, Sereina

1

Probing the Stability of a β-Hairpin Scaffold after Desolva..:

Benzenberg, Lukas R. ; Katzberger, Paul ; Wu, Ri...
The Journal of Physical Chemistry Letters. 15 (2024) 19 - p. 5041-5046 , 2024

Link: https://doi.org/10.1021/..

2

Exploring protein–ligand binding affinity prediction with e..:

Isert, Clemens ; Atz, Kenneth ; Riniker, Sereina.
RSC Advances. 14 (2024) 7 - p. 4492-4502 , 2024

Link: https://doi.org/10.1039/..

3

Experimental and Theoretical Studies on the Reactions of Al..:

Cotter, Etienne ; Pultar, Felix ; Riniker, Sereina.
Chemistry – A European Journal. 30 (2024) 14 - p. , 2024

Link: https://doi.org/10.1002/..

4

Unraveling motion in proteins by combining NMR relaxometry ..:

Champion, Candide ; Lehner, Marc ; Smith, Albert A....
The Journal of Chemical Physics. 160 (2024) 10 - p. , 2024

Link: https://doi.org/10.1063/..

5

A general graph neural network based implicit solvation mod..:

Katzberger, Paul ; Riniker, Sereina
Chemical Science. 15 (2024) 28 - p. 10794-10802 , 2024

Link: https://doi.org/10.1039/..

6

Cover Feature: Experimental and Theoretical Studies on the ..:

Cotter, Etienne ; Pultar, Felix ; Riniker, Sereina.
Chemistry – A European Journal. 30 (2024) 14 - p. , 2024

Link: https://doi.org/10.1002/..

7

Combining IC50 or Ki Values from Different Sources Is a Sou..:

Landrum, Gregory A. ; Riniker, Sereina
Journal of Chemical Information and Modeling. 64 (2024) 5 - p. 1560-1567 , 2024

Link: https://doi.org/10.1021/..

8

Multistate Method to Efficiently Account for Tautomerism an..:

Champion, Candide ; Hünenberger, Philippe H. ; Riniker, Sereina
Journal of Chemical Theory and Computation. 20 (2024) 10 - p. 4350-4362 , 2024

Link: https://doi.org/10.1021/..

9

Influence of the Fluorophore Mobility on Distance Measureme..:

Metternich, Jonas B. ; Katzberger, Paul ; Kamenik, Anna S....
The Journal of Physical Chemistry A. 127 (2023) 27 - p. 5620-5628 , 2023

Link: https://doi.org/10.1021/..

10

Development of an open-source software for isomer enumerati..:

Rieder, Salomé R. ; Oliveira, Marina P. ; Riniker, Sereina.
Journal of Cheminformatics. 15 (2023) 1 - p. , 2023

Link: https://doi.org/10.1186/..

11

Machine learning for small molecule drug discovery in acade..:

Volkamer, Andrea ; Riniker, Sereina ; Nittinger, Eva...
Artificial Intelligence in the Life Sciences. 3 (2023) - p. 100056 , 2023

Link: https://doi.org/10.1016/..

12

Lessons for Oral Bioavailability: How Conformationally Flex..:

Linker, Stephanie M. ; Schellhaas, Christian ; Kamenik, Anna S....
Journal of Medicinal Chemistry. 66 (2023) 4 - p. 2773-2788 , 2023

Link: https://doi.org/10.1021/..

13

Accelerating Alchemical Free Energy Prediction Using a Mult..:

Champion, Candide ; Gall, René ; Ries, Benjamin...
Journal of Chemical Information and Modeling. 63 (2023) 22 - p. 7133-7147 , 2023

Link: https://doi.org/10.1021/..

14

Regularized by Physics: Graph Neural Network Parametrized P..:

Thürlemann, Moritz ; Böselt, Lennard ; Riniker, Sereina
Journal of Chemical Theory and Computation. 19 (2023) 2 - p. 562-579 , 2023

Link: https://doi.org/10.1021/..

15

Energy-based clustering: Fast and robust clustering of data..:

Thürlemann, Moritz ; Riniker, Sereina
The Journal of Chemical Physics. 159 (2023) 2 - p. , 2023

Link: https://doi.org/10.1063/..