Alternatives and similar repositories for protein-ligand-benchmark-analysis:

Users that are interested in protein-ligand-benchmark-analysis are comparing it to the libraries listed below

• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆36Updated last month
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆38Updated last year
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆29Updated 10 months ago
• rareylab / InteractionDrawer
  InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.
  ☆20Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆32Updated last month
• RPirie96 / RGMolSA
  ☆34Updated last year
• genki-kudo / Pocket-to-Concavity
  Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
  ☆16Updated 6 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated 3 weeks ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆25Updated 6 months ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆21Updated 2 months ago
• otayfuroglu / deepQM
  ☆28Updated 10 months ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆30Updated 2 months ago
• oxpig / AEV-PLIG
  ☆21Updated 2 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 3 weeks ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated last month
• oxpig / MolSnapper
  ☆26Updated 5 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆21Updated 2 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆37Updated 2 weeks ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated 2 weeks ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• ParImmune / SINAPs
  ☆18Updated 3 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• oxpig / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆13Updated last year