Alternatives and similar repositories for LigUnity

Users that are interested in LigUnity are comparing it to the libraries listed below

• stonewiseAIDrugDesign / Lingo3DMol
  ☆60Updated 2 years ago
• iipharma / transpharmer-repo
  ☆41Updated 10 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆43Updated 2 years ago
• ZhiGroup / FDA
  Folding-Docking-Affinity framework for protein-ligand affinity prediction
  ☆28Updated 10 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆46Updated last week
• ACE-KAIST / DeepICL
  Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)
  ☆65Updated last year
• ninglab / DiffSMol
  ☆43Updated 6 months ago
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆55Updated 2 years ago
• sc8668 / RTMScore
  ☆113Updated 2 years ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆31Updated 10 months ago
• j9650 / MedusaGraph
  ☆28Updated 3 years ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆55Updated 3 months ago
• MatthewMasters / EDM-Dock
  ☆32Updated 2 years ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆47Updated 2 years ago
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆45Updated last year
• SongXia-NYU / DiffDock-NMDN
  ☆17Updated last week
• micahwang / RELATION
  ☆17Updated 3 years ago
• sc8668 / GenScore
  ☆40Updated last year
• cddlab / boltz_ext
  ☆16Updated 2 months ago
• MolecularAI / PepINVENT
  ☆61Updated 2 weeks ago
• Chokyotager / NotYetAnotherNightshade
  Graph variational encoders for drug engineering and potentiation
  ☆30Updated 2 years ago
• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆41Updated 7 months ago
• MolecularAI / Lib-INVENT
  ☆64Updated 2 years ago
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated 2 years ago
• ComputArtCMCG / PLANET
  ☆75Updated 2 years ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆69Updated 2 months ago
• carbonsilicon-ai / CarsiDock
  Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…
  ☆109Updated 5 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆88Updated last week
• ale94mleon / BindFlow
  A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS
  ☆143Updated this week
• QiaoyuHu89 / DiffGui
  ☆63Updated 3 months ago