Alternatives and similar repositories for autoparty

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

• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆14Updated 2 years ago
• AnyoLabs / iScore
  Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…
  ☆17Updated last year
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆26Updated 2 years ago
• joewah / PheSAExamples
  ☆12Updated last year
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆31Updated 8 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆26Updated 10 months ago
• ohuelab / QEPPI
  Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
  ☆18Updated 2 years ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆29Updated last year
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 10 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆40Updated 2 years ago
• GilbertoPPereira / PROTACability
  ☆13Updated 2 years ago
• sekijima-lab / mermaid
  ☆11Updated 4 years ago
• WIMNZhao / TERNIFY
  Efficient Sampling of PROTAC-Induced Ternary Complexes
  ☆12Updated 8 months ago
• gnina / OMTRA
  A Multi-Task Generative model for Structure-Based Drug Design
  ☆58Updated this week
• oxpig / MolSnapper
  ☆54Updated 9 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated this week
• SongXia-NYU / DiffDock-NMDN
  ☆17Updated last week
• oxpig / AEV-PLIG
  ☆27Updated 11 months ago
• molML / traversing_chem_space
  Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …
  ☆28Updated last year
• sekijima-lab / DiffInt
  ☆20Updated 8 months ago
• NilsDunlop / PROTACFold
  A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.
  ☆40Updated 6 months ago
• Hwoo-Kim / DeepBioisostere
  Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
  ☆27Updated 2 months ago
• MolecularAI / DockStreamCommunity
  ☆28Updated 2 years ago
• f-rianjongdee / bbSelect
  ☆13Updated last year
• hnlab / BindingNet
  ☆26Updated last year
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆33Updated last week
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆46Updated last week
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆14Updated last year
• LIT-CCM-lab / SpaceDock
  ☆18Updated last year
• FatimaNoor74 / VirtuDockDL
  ☆21Updated last year