Alternatives and similar repositories for graph-dock

Users that are interested in graph-dock are comparing it to the libraries listed below

• dkoes / conformer_analysis
  ☆15Updated last year
• LBLQMM / MACAW
  ☆14Updated 2 years ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆14Updated 6 months ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• aivant / ShapeLinker
  ☆23Updated last year
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• oxpig / fragment-ranking
  A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …
  ☆9Updated 2 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆12Updated last year
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 2 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 years ago
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• drewnutt / open_combind
  Open-source docking pipeline leveraging pairwise statistics
  ☆12Updated 11 months ago
• volkamerlab / plipify
  ☆16Updated 2 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆20Updated 2 years ago
• JingHuangLab / EViS
  EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
  ☆14Updated 3 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• susanhleung / SuCOS
  ☆19Updated 6 years ago
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• MattMcPartlon / protein-docking
  Code for "A Deep Learning Framework for Flexible Docking and Design"
  ☆16Updated 2 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆37Updated 3 months ago
• dfhahn / protein-ligand-benchmark-analysis
  ☆21Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated last month
• NRGlab / Surfaces
  ☆14Updated 4 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year