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Physical Chemistry

Working Paper

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

Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider

Version 1 posted 03 July 2023

1,503

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents

Franz Waibl, Fabio Casagrande, Fabian Dey, Sereina Riniker

Version 1 posted 01 July 2024

388

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Theoretical and Computational Chemistry

Working Paper

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

Gregory A. Landrum, Sereina Riniker

Version 1 posted 10 January 2024

582

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities

Emilia P. Barros, Benjamin Ries, Candide Champion, Salomé R. Rieder, Sereina Riniker

Version 1 posted 13 December 2022

289

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Theoretical and Computational Chemistry

Working Paper

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

Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

Version 2 posted 04 September 2023

823

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes

Stephanie M. Linker, Christian Schellhaas, Anna S. Kamenik, Hans-Joerg Roth, Marianne Fouche, Stephane Rodde, Sereina Riniker

Version 1 posted 08 November 2022

688

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Analytical Chemistry

Working Paper

Influence of the fluorophore mobility on distance measurements by gas phase FRET.

Jonas B. Metternich, Paul Katzberger, Anna S. Kamenik, Prince Tiwari, Ri Wu, Sereina Riniker, Renato Zenobi

Version 1 posted 12 January 2023

169

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Theoretical and Computational Chemistry

Working Paper

Simulation of Aqueous Solutes Using the Adaptive Solvent-Scaling (AdSoS) Scheme

Alžbeta Kubincová, Sereina Riniker, Philippe Herny Hünenberger

Version 1 posted 22 November 2023

94

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Theoretical and Computational Chemistry

Working Paper

lwreg: A Lightweight System for Chemical Registration and Data Storage

Gregory A. Landrum, Jessica Braun, Paul Katzberger, Marc T. Lehner, Sereina Riniker

Version 1 posted 03 July 2024

596

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Theoretical and Computational Chemistry

Working Paper

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

Jessica Braun, Paul Katzberger, Gregory A. Landrum, Sereina Riniker

Version 1 posted 23 August 2024

292

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Refine Search

16 results in Sereina Riniker in Authors: Sereina Riniker

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

Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents

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

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities

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

Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes

Influence of the fluorophore mobility on distance measurements by gas phase FRET.

Simulation of Aqueous Solutes Using the Adaptive Solvent-Scaling (AdSoS) Scheme

lwreg: A Lightweight System for Chemical Registration and Data Storage

Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

16 results in Authors: Sereina Riniker