Suchergebnisse - "Riniker, Sereina"

PubPharm (205)

1

General Graph Neural Network Based Implicit Solvation Model for Organic Molecules in Water

enthalten in: chemRxiv.org | 2024

von Katzberger, P. | Riniker, S.

2

Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations

enthalten in: chemRxiv.org | 2024

von Champion, C. | Hünenberger, P. | Riniker, S.

3

Unraveling Motion in Proteins by Combining NMR Relaxometry and Molecular Dynamics Simulations: A Case Study on Ubiquitin

enthalten in: chemRxiv.org | 2024

von Champion, C. | Lehner, M. | Smith, A. | +2

4

Combining IC50 or Ki Values From Different Sources is a Source of Significant Noise

enthalten in: chemRxiv.org | 2024

von Landrum, G. | Riniker, S.

5

Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations : A case study on ubiquitin

enthalten in: The Journal of chemical physics | 2024

von Champion, C. | Lehner, M. | Smith, A. | +3

6

Combining IC50 or Ki Values from Different Sources Is a Source of Significant Noise

enthalten in: Journal of chemical information and modeling | 2024

von Landrum, G. | Riniker, S.

7

Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates

enthalten in: Chemistry (Weinheim an der Bergstrasse, Germany) | 2024

von Cotter, E. | Pultar, F. | Riniker, S. | +1

8

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

enthalten in: RSC advances | 2024

von Isert, C. | Atz, K. | Riniker, S. | +1

9

SIMPD: an Algorithm for Generating Simulated Time Splits for Validating Machine Learning Approaches

enthalten in: chemRxiv.org | 2024

von Landrum, G. | Beckers, M. | Lanini, J. | +3

10

Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

enthalten in: chemRxiv.org | 2024

von Champion, C. | Gall, R. | Ries, B. | +3

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