Alternatives and similar repositories for mrl

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

• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated last year
• stemylonas / DeepSurf
  A surface-based deep learning approach for the prediction of ligand binding sites on proteins
  ☆44Updated 2 years ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆53Updated 7 months ago
• CCBatIIT / AlGDock
  Molecular docking with Alchemical Interaction Grids
  ☆29Updated 2 weeks ago
• CCPBioSim / CCP5_Simulation_of_BioMolecules
  ☆14Updated last month
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆32Updated 4 years ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• ncats / ncats-adme
  The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…
  ☆38Updated 2 weeks ago
• cgoliver / RNAmigos
  GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)
  ☆16Updated last year
• aivant / ShapeLinker
  ☆23Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆47Updated 6 months ago
• MolecularAI / exahustive_search_mol2mol
  ☆11Updated 11 months ago
• openmm / openmm-cookbook
  The OpenMM Cookbook and Tutorials
  ☆46Updated last week
• RedesignScience / AlphaSpace2
  Protein surface topographical mapping tool
  ☆28Updated 2 years ago
• schwallergroup / fsscore
  ☆20Updated last year
• PaccMann / paccmann_kinase_binding_residues
  Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…
  ☆36Updated 2 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆21Updated 2 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆89Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆69Updated 5 months ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• ELELAB / pyinteraph2
  development repository for PyInteraph2
  ☆23Updated 5 months ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• ncats / herg-ml
  ☆17Updated 2 years ago
• tekpinar / correlationplus
  A Python package to calculate, visualize and analyze correlation maps of proteins.
  ☆41Updated 3 months ago