Alternatives and similar repositories for CompassDock

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

• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated last month
• zjujdj / MetalProGNet
  ☆12Updated last year
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• SongXia-NYU / DiffDock-NMDN
  ☆16Updated 9 months ago
• NiBoyang / AutoDock-SS
  Use AutoDock for Ligand-based Virtual Screening
  ☆22Updated 10 months ago
• VicFisher / DiffPhore
  Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
  ☆35Updated last month
• ELELAB / PDBminer
  scripts to find PBD structures for cancer driver proteins
  ☆31Updated 4 months ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• APAJanssen / KinaseDocker2
  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
  ☆12Updated last year
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆17Updated last month
• oxpig / MolSnapper
  ☆48Updated 2 months ago
• harry-maan / gmx_qk
  ☆21Updated 7 months ago
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 2 weeks ago
• Brian-hongyan / DeepCoSI
  DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.
  ☆13Updated last year
• concept-lab / SiteFerret
  Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest
  ☆12Updated 2 years ago
• AspirinCode / GENiPPI
  Interface-aware molecular generative framework for protein-protein interaction modulators
  ☆15Updated 6 months ago
• liugangcode / infoalign-package
  Python package for InfoAlign
  ☆12Updated 9 months ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆20Updated 3 months ago
• tiantz17 / CARA
  Benchmarking compound activity prediction for real-world drug discovery applications
  ☆13Updated last year
• Vfold-RNA / RLDOCK
  ☆33Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆61Updated 3 weeks ago
• dahuilangda / stapep_package
  ☆17Updated 2 months ago
• MolecularAI / PepINVENT
  ☆40Updated 3 months ago
• FatimaNoor74 / VirtuDockDL
  ☆18Updated 9 months ago
• meyresearch / BALM
  Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
  ☆27Updated 7 months ago
• biomed-AI / DiffDec
  ☆35Updated last year
• oxpig / AEV-PLIG
  ☆21Updated 5 months ago
• meyresearch / ActiveLearning_BindingAffinity
  Benchmarking active learning protocols for ligand binding affinity prediction
  ☆11Updated last year
• molML / traversing_chem_space
  ☆24Updated 10 months ago
• molecularmodelingsection / TTMD
  Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations
  ☆19Updated 10 months ago