Alternatives and similar repositories for shapedb:

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

• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 4 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆26Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• julie-forman-kay-lab / IDPConformerGenerator
  Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space
  ☆21Updated this week
• mmtsb / toolset
  MMTSB Tool Set
  ☆31Updated 3 months ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆20Updated 11 months ago
• ljmartin / dockop
  faster docking
  ☆19Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 6 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆35Updated 3 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆18Updated 3 years ago
• moldyn / Clustering
  Robust and stable clustering of molecular dynamics simulation trajectories.
  ☆18Updated 2 years ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆26Updated 8 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 10 months ago
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆44Updated last year
• bigginlab / WaterDock-2.0
  WaterDock-2.0 implementation with Akshay Sridhar
  ☆15Updated last year
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• XiaohuaZhangLLNL / VinaLC
  A parallel molecular docking program based on AutoDock Vina
  ☆19Updated 6 years ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆26Updated last week
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated 9 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆33Updated last year
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 10 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• StefanKohlbacher / QuantPharmacophore
  Code available for the quantitative pharmacophores
  ☆11Updated 2 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆17Updated 2 years ago
• volkamerlab / plipify
  ☆15Updated 2 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 4 years ago