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Scindices / AngelRuizMoreno--Jupyter_Dock

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Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

lang-python status-archived task-visualization role-application domain-structural-biology method-chemoinformatics entity-protein entity-small-molecule interface-jupyter status-published scope-focused domain-drug-discovery task-docking method-physics entity-complex
  • Updated Oct 30, 2023
  • Jupyter Notebook

Scindices / coleygroup--shepherd

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Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

entity-graph status-active lang-python interface-cli method-deep-learning role-application domain-cheminformatics entity-small-molecule interface-api status-published scope-focused domain-drug-discovery interface-gpu task-molecular-generation task-pharmacophore method-diffusion
  • Updated Mar 31, 2026
  • Python

Scindices / volkamerlab--teachopencadd

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TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

status-active lang-python interface-cli task-workflow role-application domain-structural-biology domain-cheminformatics entity-protein entity-small-molecule interface-jupyter status-published status-packaged-pypi status-packaged-conda domain-drug-discovery method-rule-based scope-suite
  • Updated Jul 23, 2026
  • Jupyter Notebook

Scindices / PKUGaoGroup--DSDP

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Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.

status-active lang-python lang-cpp interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery task-docking task-binding-site method-physics entity-complex interface-gpu lang-cuda
  • Updated Jun 27, 2025
  • C++

Scindices / Discngine--fpocket

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fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software.

status-active lang-c interface-cli role-application domain-structural-biology entity-protein status-published status-packaged-conda scope-focused domain-drug-discovery task-pocket-detection task-binding-site method-physics
  • Updated Mar 9, 2026
  • C

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