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 5 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆29Updated last month
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• MatthijsHak / MetalDock
  Dock organometallic compounds to proteins/DNA/biomolecules
  ☆18Updated 5 months ago
• DarkMatterAI / mrl
  Molecular Reinforcement Learning
  ☆14Updated 2 years ago
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated 2 years ago
• lupoglaz / DeepLocalProteinDocking
  Learning protein representation for rigid-body docking
  ☆22Updated 5 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 4 years ago
• sjdv1982 / attract
  ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)
  ☆18Updated 3 months ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 3 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 5 years ago
• devalab / CIGIN
  AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
  ☆35Updated 3 years ago
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆49Updated last week
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• zhenglz / dockingML
  A package for MD, Docking and Machine learning drug discovery pipeline
  ☆44Updated 5 years ago
• devalab / MoleGuLAR
  Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards
  ☆24Updated last year
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 4 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• eloyfelix / blog_notebooks
  blogpost notebooks
  ☆20Updated 5 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆23Updated 2 years ago
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 4 years ago
• rinikerlab / RDKit_mETKDG
  A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.
  ☆11Updated 6 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• CCPBioSim / CCP5_Simulation_of_BioMolecules
  ☆16Updated 3 months ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆20Updated last year
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆22Updated 5 years ago