Projects in Awesome Lists tagged with ligand
A curated list of projects in awesome lists tagged with ligand .
https://github.com/rdk/p2rank
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
binding-sites bioinformatics drug-discovery groovy java ligand machine-learning mmcif molecular-structures p2rank pdb protein-ligand-docking protein-ligand-interactions protein-structure protein-surface proteins pymol random-forest structural-bioinformatics virtual-screening
Last synced: 12 Apr 2025
https://github.com/mooerslab/jupyterlabpymolpysnips
Python snippets for PyMOL to be run in Jupyterlab via the jupyterlab-snippets-multimenus extension.
biomolecular dna-structure grayscale jupyter jupyter-notebook jupyterlab ligand literate-programming mmcif moleclar-graphics molecular molecular-representation notebook pdb protein-structure python ribbon-diagram rna-structure snippets
Last synced: 08 May 2025
https://github.com/unixjunkie/smi2sdf3d
3D diverse conformers generation using rdkit
3d chemoinformatics conformer ligand python-script rdkit sdf smi smiles
Last synced: 14 Apr 2025
https://github.com/filipspl/annapurna
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
ligand molecular-docking rna scoring small-molecules
Last synced: 01 May 2025
https://github.com/unixjunkie/acpc
Chemoinformatics tool for ligand-based virtual screening
chemoinformatics lbvs ligand ocaml partial-charges
Last synced: 14 Apr 2025
https://github.com/chao1224/neuralmd
NeuralMD for protein-ligand binding simulation
binding binding-affinity ligand md molecular-dynamics molecular-dynamics-simulation protein protein-ligand-binding
Last synced: 16 Apr 2025
https://github.com/unixjunkie/align-it
backup of silicos-it's align-it-1.0.4
Last synced: 14 Apr 2025
https://github.com/unixjunkie/consent
ligand-based virtual screening with consensus queries
chemical chemoinformatics consensus ecfp4 fingerprint lbvs ligand maccs molprint2d ocaml
Last synced: 14 Apr 2025
https://github.com/unixjunkie/chemoinfo_recipes
Command line recipes for the working chemoinformatician
chemaxon chemoinformatics howto ligand openbabel rdkit rmsd
Last synced: 26 Mar 2025
https://github.com/unixjunkie/mmo
Molecular Mechanics in OCaml
ani-2x docking ligand molecular-mechanics monte-carlo ocaml-library ocaml-program protein universal-force-field
Last synced: 14 Apr 2025
https://github.com/unixjunkie/elekit2
EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor
electrostatic-potential ligand protein sbvs similarity-score
Last synced: 14 Apr 2025
https://github.com/unixjunkie/elekit
EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.
electrostatic-potential ligand protein sbvs similarity-score
Last synced: 26 Mar 2025
https://github.com/m4marvin/plb_jnu
Deep Learning Framework for Protein-Ligand Binding Affinity Prediction
bioinformatics biology chemistry com computational-biology deep-learning ligand protein python pytorch
Last synced: 15 Mar 2025
