Alternatives and similar repositories for EDM-Dock

Users that are interested in EDM-Dock are comparing it to the libraries listed below

• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆72Updated this week
• tiejundong / FlexPose
  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
  ☆53Updated last year
• oxpig / MolSnapper
  ☆48Updated 2 months ago
• Zhang-Runze / PackDock
  PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking
  ☆34Updated 9 months ago
• oxpig / DEVELOP
  ☆56Updated last year
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆35Updated last month
• MolecularAI / Lib-INVENT
  ☆56Updated 2 years ago
• zchwang / OnionNet-2
  OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
  ☆19Updated last year
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆73Updated 3 weeks ago
• xuhuihuang / featuredock
  FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer
  ☆33Updated 9 months ago
• huhlim / alphafold-multistate
  ☆40Updated last year
• iipharma / transpharmer-repo
  ☆36Updated 3 months ago
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆26Updated 3 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆65Updated 7 months ago
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• stonewiseAIDrugDesign / Lingo3DMol
  ☆57Updated last year
• drorlab / FRAME
  Fragment-based Molecular Expansion
  ☆20Updated last year
• Brian-hongyan / 3D-MCTS
  3D-MCTS: A general structure-based molecule generation method with MCTS.
  ☆42Updated last year
• zchwang / IGModel
  This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.
  ☆18Updated 6 months ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆19Updated last year
• MarcMoesser / Protein-Ligand-Interaction-Graphs
  ☆40Updated 2 years ago
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated 4 months ago
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆45Updated 2 years ago
• MolecularAI / PepINVENT
  ☆39Updated 3 months ago
• j9650 / MedusaGraph
  ☆28Updated 2 years ago
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year
• darrenjhsu / tiny_IFD
  Lightweight induced fit docking
  ☆21Updated 2 years ago
• ashipiling / GPT_3DSMILES
  ☆27Updated 6 months ago
• biocheming / watvina
  implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
  ☆65Updated 3 months ago
• THGLab / HiQBind
  Workflow to clean up and fix structural problems in protein-ligand binding datasets
  ☆48Updated 2 months ago