jamesgleave / DD_protocol

Related projects ⓘ

Alternatives and complementary repositories for DD_protocol

• schrojunzhang / KarmaDock
  ☆93Updated 3 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆108Updated last year
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆199Updated 6 months ago
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆95Updated 2 weeks ago
• Valdes-Tresanco-MS / AutoDockTools_py3
  Python3 translation of AutoDockTools
  ☆100Updated 5 months ago
• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆40Updated 9 months ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆98Updated last month
• HWaymentSteele / AF_Cluster
  Predict multiple protein conformations using sequence clustering and AlphaFold2.
  ☆135Updated 2 months ago
• Mickdub / gvp
  ☆76Updated 9 months ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆73Updated last year
• ikalvet / heme_binder_diffusion
  ☆94Updated last month
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆159Updated last week
• LPDI-EPFL / masif_seed
  Masif seed paper repository
  ☆137Updated last year
• patrickbryant1 / Umol
  Protein-ligand structure prediction
  ☆205Updated 3 months ago
• Saoge123 / PocketFlow
  an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets
  ☆103Updated 6 months ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆59Updated last month
• DeltaGroupNJUPT / Vina-GPU-2.1
  Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening
  ☆66Updated last month
• Kuhlman-Lab / ThermoMPNN
  GNN trained to predict changes in thermodynamic stability for protein point mutants
  ☆125Updated 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…
  ☆70Updated 3 months ago
• jamesgleave / Deep-Docking-NonAutomated
  ☆45Updated last year
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆51Updated last month
• jproney / AF2Rank
  ☆95Updated last year
• katritchlab / V-SYNTHES
  ☆75Updated 2 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆181Updated last week
• mwojcikowski / smina
  ☆108Updated 6 years ago
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆91Updated 3 weeks ago
• hefeda / design_tools
  A compilation of deep learning methods for protein design
  ☆94Updated 2 years ago
• delalamo / af2_conformations
  A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2
  ☆90Updated last year
• anton-bushuiev / PPIRef
  Dataset and package for working with protein-protein interactions in 3D
  ☆84Updated 3 weeks ago
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆165Updated this week