Alternatives and similar repositories for deepdock

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

• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆32Updated 4 years ago
• MatthijsHak / MetalDock
  Dock organometallic compounds to proteins/DNA/biomolecules
  ☆17Updated 2 months ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆29Updated last week
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated 2 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• lupoglaz / DeepLocalProteinDocking
  Learning protein representation for rigid-body docking
  ☆22Updated 5 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆46Updated last year
• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆36Updated 2 years ago
• ryienh / graph-dock
  GNN enabled surrogate modeling for chemical docking
  ☆14Updated 2 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 4 years ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆15Updated 4 years ago
• devalab / CIGIN
  AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
  ☆35Updated 3 years ago
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 4 years ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆53Updated 6 months ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆20Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• DarkMatterAI / mrl
  Molecular Reinforcement Learning
  ☆13Updated 2 years ago
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• zhenglz / dockingML
  A package for MD, Docking and Machine learning drug discovery pipeline
  ☆44Updated 4 years ago
• Degiacomi-Lab / JabberDock
  protein docking using a density-based descriptor for atoms charge and dynamics
  ☆14Updated 2 years ago
• ncats / herg-ml
  ☆16Updated 2 years ago
• SMVDGroup / SCORCH
  Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…
  ☆17Updated 2 years ago
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 4 years ago
• sjdv1982 / attract
  ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)
  ☆18Updated 3 weeks ago
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• UCL / Open_Docking_Lab_Handbook
  A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.
  ☆22Updated 3 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago