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task-interaction-analysis

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Scindices / pharmai--plip

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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 / wolberlab--dynophores

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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 / durrantlab--binana

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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.

status-active role-library lang-python lang-typescript interface-web interface-cli domain-structural-biology entity-protein entity-small-molecule interface-api status-published scope-focused domain-drug-discovery entity-complex method-rule-based task-interaction-analysis
  • Updated Jun 30, 2025
  • Jupyter Notebook

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