Paraskevi Gkeka

Sanofi R&D
Vitry-sur-seine, 94403, France

Last Updated: 09/26/2026

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Found 24 publications

Computational Hit Finding: An Industry Perspective.

Computational Hit Finding: An Industry Perspective.

Journal: Journal of medicinal chemistry

Published: May 20, 2025

Harnessing Medicinal Chemical Intuition from Collective Intelligence.

Harnessing Medicinal Chemical Intuition from Collective Intelligence.

Journal: Journal of medicinal chemistry

Published: March 11, 2025

RNA dynamics from experimental and computational approaches.

RNA dynamics from experimental and computational approaches.

Journal: Structure (London, England : 1993)

Published: April 05, 2024

Identifying small-molecules binding sites in RNA conformational ensembles with SHAMAN.

Identifying small-molecules binding sites in RNA conformational ensembles with SHAMAN.

Journal: Nature communications

Published: August 12, 2023

Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states.

Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states.

Journal: The Journal of chemical physics

Published: March 17, 2023

HARIBOSS: a curated database of RNA-small molecules structures to aid rational drug design.

HARIBOSS: a curated database of RNA-small molecules structures to aid rational drug design.

Journal: Bioinformatics (Oxford, England)

Published: May 27, 2022

Correction to "Phase Diagram of a Stratum Corneum Lipid Mixture".

Correction to "Phase Diagram of a Stratum Corneum Lipid Mixture".

Journal: The journal of physical chemistry. B

Published: April 18, 2022

Chasing Collective Variables Using Autoencoders and Biased Trajectories.

Chasing Collective Variables Using Autoencoders and Biased Trajectories.

Journal: Journal of chemical theory and computation

Published: December 29, 2021

Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics.

Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics.

Journal: Journal of chemical theory and computation

Published: September 08, 2021

Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins.

Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins.

Journal: Journal of medicinal chemistry

Published: October 05, 2020

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems.

Journal: Journal of chemical theory and computation

Published: June 20, 2020

Phase Diagram of a Stratum Corneum Lipid Mixture.

Phase Diagram of a Stratum Corneum Lipid Mixture.

Journal: The journal of physical chemistry. B

Published: October 24, 2018

Showing 1-12 of 24

Last Updated: 09/26/2026