task-interaction-analysis

Here are 10 public repositories matching this topic...

Scindices / PDBeurope--arpeggio

Calculation of interatomic interactions in molecular structures

role-library lang-python status-archived interface-cli domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery entity-complex method-rule-based task-interaction-analysis

Updated Sep 3, 2024
Python

Scindices / pharmai--plip

Star

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

status-active lang-python interface-cli role-application domain-structural-biology entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex method-rule-based task-interaction-analysis

Updated Jul 3, 2026
Python

Scindices / HITS-MCM--MD-IFP

Star

MD trajectory analysis using protein-ligand Interaction Fingerprints

status-active lang-python role-application method-chemoinformatics entity-protein entity-small-molecule interface-jupyter status-published scope-focused domain-drug-discovery entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory ecosystem-mdanalysis task-interaction-analysis

Updated Sep 23, 2025
Jupyter Notebook

Scindices / getcontacts--getcontacts

Star

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

status-active lang-python interface-cli role-application domain-structural-biology entity-protein status-published scope-focused entity-complex domain-molecular-simulation task-trajectory-analysis entity-trajectory method-rule-based task-interaction-analysis

Updated Jun 28, 2026
Python

Scindices / chemosim-lab--ProLIF

Star

Interaction Fingerprints for protein-ligand complexes and more

status-active role-library lang-python domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery entity-complex ecosystem-rdkit task-interaction-analysis

Updated Jul 27, 2026
Python

Scindices / oddt--oddt

Star

Open Drug Discovery Toolkit

lang-python status-archived domain-cheminformatics method-chemoinformatics entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda domain-drug-discovery task-docking method-machine-learning entity-complex role-toolkit scope-swissknife task-featurization task-interaction-analysis

Updated Dec 13, 2022
Python

Scindices / wolberlab--dynophores

Star

Dynamic pharmacophore modeling of molecular interactions

role-library lang-python status-archived method-chemoinformatics entity-protein entity-small-molecule interface-api interface-jupyter status-published status-packaged-conda domain-drug-discovery entity-complex method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory scope-swissknife task-pharmacophore task-interaction-analysis

Updated Apr 26, 2024
Promela

Scindices / BHM-Bob--fplip

Star

Fast and All atom Protein-Ligand Interaction Profiler

status-active role-library lang-python interface-cli domain-structural-biology entity-protein entity-small-molecule interface-api status-packaged-pypi scope-focused domain-drug-discovery entity-complex task-trajectory-analysis entity-trajectory method-rule-based interface-gpu task-interaction-analysis

Updated Jul 27, 2026
Python

Scindices / durrantlab--binana

Star

BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding. It is useful because accurately characterizing these interactions allows medicinal chemists to assess whether a predicted ligand merits further study. We have also created a BINANA web-browser application.