Alternatives and similar repositories for DeepDock

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

• Valdes-Tresanco-MS / AutoDockTools_py3
  Python3 translation of AutoDockTools
  ☆131Updated last year
• oxpig / DeLinker
  ☆135Updated 3 years ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆257Updated 4 months ago
• luwei0917 / DynamicBind
  repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
  ☆282Updated last month
• jamesgleave / DD_protocol
  Official repository for the Deep Docking protocol
  ☆125Updated 2 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆129Updated 2 years ago
• patrickbryant1 / Umol
  Protein-ligand structure prediction
  ☆237Updated 6 months ago
• t7morgen / misato-dataset
  ☆233Updated last month
• HBioquant / DiffBindFR
  Diffusion model based protein-ligand flexible docking method
  ☆116Updated last year
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆165Updated 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…
  ☆177Updated 3 months ago
• jertubiana / ScanNet
  ☆138Updated 7 months ago
• schrojunzhang / KarmaDock
  ☆132Updated last year
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆153Updated 2 years ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆203Updated 2 years ago
• plinder-org / plinder
  Protein Ligand INteraction Dataset and Evaluation Resource
  ☆271Updated last month
• LBM-EPFL / PeSTo
  Geometric deep learning method to predict protein binding interfaces from a protein structure.
  ☆153Updated 2 years ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆222Updated last week
• luwei0917 / TankBind
  Open source code for TankBind. Galixir Tenchnologies
  ☆172Updated 2 years ago
• LPDI-EPFL / masif_seed
  Masif seed paper repository
  ☆170Updated 4 months ago
• DeltaGroupNJUPT / Vina-GPU-2.0
  Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
  ☆113Updated 2 years ago
• Layne-Huang / PMDM
  ☆147Updated 6 months ago
• CAODH / SurfDock
  SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction
  ☆228Updated 4 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
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆90Updated 2 years ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆214Updated last year
• ketatam / DiffDock-PP
  Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
  ☆226Updated 2 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆205Updated 11 months ago
• bowen-gao / DrugCLIP
  [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
  ☆178Updated this week
• MolecularAI / ReinventCommunity
  ☆175Updated 3 years ago