Alternatives and similar repositories for docking-scripts

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

• ETHmodlab / dragonfly_gen
  De novo drug design with deep interactome learning
  ☆38Updated 4 months ago
• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• Wang-Lin-boop / GeminiMol
  Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…
  ☆57Updated 2 months ago
• DrugBud-Suite / CADD_Vault
  ☆58Updated 6 months ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆123Updated 2 years ago
• Valdes-Tresanco-MS / AMDock-win
  (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
  ☆67Updated 3 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆75Updated last year
• katritchlab / V-SYNTHES
  ☆78Updated 3 years ago
• karanicolaslab / PROTAC_ternary
  ☆19Updated 3 years ago
• monterosatx / gloop-mining
  Code used in paper for G-loop mining.
  ☆18Updated 7 months ago
• SeonghwanSeo / PharmacoNet
  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)
  ☆76Updated 2 months ago
• bm2-lab / DeepReac
  ☆16Updated 4 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆129Updated last week
• Gervasiolab / OpenBPMD
  ☆67Updated 2 years ago
• clinfo / SBMolGen
  ☆42Updated 3 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• zchwang / DeepRMSD-Vina_Optimization
  DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.
  ☆42Updated last year
• zjujdj / InteractionGraphNet
  InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…
  ☆46Updated 2 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆94Updated 6 months ago
• jp43 / DockBox
  Python package to facilitate the use of popular docking software
  ☆16Updated 2 years ago
• quantaosun / Dock-MD-FEP
  Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…
  ☆59Updated 5 months ago
• czodrowskilab / VSFlow
  ☆96Updated 7 months ago
• jenniening / deltaVinaXGB
  This is a machine-learning based protein-ligand scoring function.
  ☆52Updated 4 years ago
• huichenggong / Learning-Computation-with-Chenggong
  ☆39Updated last year
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 4 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆72Updated 9 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆66Updated last week
• fimrie / DeepCoy
  ☆30Updated last year
• CharlesHahn / DuIvy
  some scripts for analysis of MD and CADD. And some tutorials.
  ☆61Updated last year
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆100Updated 10 months ago