Jnelen

ASGARD

ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the corresponding report easily

ChEMBL_MatchedPairsAnalysis

Code and datasets from the manuscript "Matched Pairs Demonstrate Robustness Against Inter-Assay Variability".

DiffDockHPC

DiffDock implementation that adds support for HPC execution using Slurm and Singularity

DynamicBindHPC

DynamicBind implementation that adds support for HPC execution using Slurm and Singularity

PyFingerprint

Python tool for generate fingerprints of a molecule

spectrophore

Spectrophore technology as published in J. Cheminformatics (2018) 10, 9

spyrmsd

📐 Symmetry-corrected RMSD in Python

TabLLM

TorsionalDiffusionHPC

Torsional-diffusion implementation that adds support for HPC execution using Slurm and Singularity

Uni-GBSA

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

Jnelen/DiffDockHPC

DiffDock implementation that adds support for HPC execution using Slurm and Singularity

Jnelen/ASGARD

ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the corresponding report easily

Jnelen/DynamicBindHPC

DynamicBind implementation that adds support for HPC execution using Slurm and Singularity

Jnelen/PyFingerprint

Python tool for generate fingerprints of a molecule

Jnelen/spectrophore

Spectrophore technology as published in J. Cheminformatics (2018) 10, 9

Jnelen/spyrmsd

📐 Symmetry-corrected RMSD in Python

Jnelen/TabLLM

Jnelen/TorsionalDiffusionHPC

Torsional-diffusion implementation that adds support for HPC execution using Slurm and Singularity

Jnelen/Uni-GBSA

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.