Alternatives and similar repositories for ML-ensemble-docking

Users that are interested in ML-ensemble-docking are comparing it to the libraries listed below

• oxpig / MolSnapper
  ☆54Updated 9 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆22Updated 2 years ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆21Updated 2 years ago
• WIMNZhao / TERNIFY
  Efficient Sampling of PROTAC-Induced Ternary Complexes
  ☆12Updated 8 months ago
• Vfold-RNA / RLDOCK
  ☆32Updated last year
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆27Updated 4 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆40Updated 2 years ago
• viko-3 / TargetGAN
  ☆28Updated 2 years ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆16Updated last year
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆16Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆22Updated last year
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 10 months ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 3 years ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆53Updated last month
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆32Updated 8 months ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆37Updated 10 months ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated 2 years ago
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• gaoqiweng / PROTAC-Model
  Integrative modeling of PROTAC-mediated ternary complex
  ☆29Updated 3 years ago
• Xundrug / AA-Score-Tool
  a tool for protein-ligand binding affinity prediction
  ☆37Updated 2 years ago
• jacquesboitreaud / vina_docking
  Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina
  ☆23Updated 5 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆46Updated this week
• zhenglz / OnionNet-SFCT
  Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
  ☆29Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 3 years ago
• iipharma / transpharmer-repo
  ☆41Updated 10 months ago
• FatimaNoor74 / VirtuDockDL
  ☆21Updated last year
• OdinZhang / FragGen
  This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
  ☆31Updated 10 months ago