Alternatives and similar repositories for openDMPK

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

• jr-marchand / caviar
  // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
  ☆44Updated last year
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆20Updated 4 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆45Updated last month
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• rdkit / PREFER
  ☆28Updated last year
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆34Updated last year
• MolecularAI / Lib-INVENT-dataset
  ☆20Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• rochoa85 / dockECR
  dockECR: open consensus docking and ranking protocol for virtual screening of small molecules
  ☆26Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆34Updated 2 years ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• gnina / SolTranNet
  Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility
  ☆39Updated 4 years ago
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆69Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆29Updated 3 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆29Updated last month
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated 2 years ago
• iwatobipen / chemo_info
  ☆31Updated 2 months ago
• RPirie96 / RGMolSA
  ☆34Updated last year