Alternatives and similar repositories for mrl:

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

• ncats / herg-ml
  ☆16Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated 2 years ago
• aivant / ShapeLinker
  ☆23Updated 10 months ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆28Updated this week
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆31Updated 4 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 4 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• CCPBioSim / CCP5_Simulation_of_BioMolecules
  ☆12Updated 8 months ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• coleygroup / shepherd-score
  Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
  ☆19Updated last month
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆39Updated last month
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆20Updated last year
• dkoes / conformer_analysis
  ☆14Updated last year
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆27Updated last year
• volkamerlab / plipify
  ☆16Updated 2 years ago
• keiserlab / autofragdiff
  ☆27Updated 10 months ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆37Updated last year
• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆45Updated last year
• gregory-kyro / ChemSpaceAL
  ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
  ☆16Updated last year
• cyclica / deriver
  ☆10Updated last year
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆13Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• fimrie / DeLinker
  ☆38Updated 4 years ago
• rdkit / OCEAN
  OCEAN - Optimized Cross rEActivity estimatioN
  ☆11Updated 4 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆43Updated 2 months ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago