PatWalters / Learning_Cheminformatics

Related projects: ⓘ

• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 2 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 9 months ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 7 months ago
• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆20Updated 6 years ago
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆39Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 3 years ago
• volkamerlab / ai_in_medicine
  ☆32Updated 2 years ago
• mahendra-awale / medchem_moves
  ☆44Updated 3 years ago
• rdkit / PREFER
  ☆24Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆16Updated 3 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆27Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated 10 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆52Updated 3 weeks ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 7 months ago
• jku-vds-lab / cime
  cime public repository
  ☆31Updated last year
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• GDChCICTeam / python-for-chemists
  ☆18Updated last year
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆51Updated 3 years ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆30Updated 11 months ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆30Updated 8 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆22Updated 4 months ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 3 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆12Updated 2 years ago
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆18Updated 6 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆68Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆29Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 6 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆29Updated 4 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆42Updated 2 years ago