sriniker / TDT-tutorial-2014

Related projects ⓘ

Alternatives and complementary repositories for TDT-tutorial-2014

• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆40Updated 7 months ago
• RPirie96 / RGMolSA
  ☆33Updated 8 months ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• rdkit / PREFER
  ☆28Updated last year
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆35Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last month
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆31Updated 6 months ago
• grisoniFr / scaffold_hopping_whales
  Code to perform scaffold hopping and virtual screening using WHALES descriptors.
  ☆31Updated 3 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 6 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• otayfuroglu / deepQM
  ☆27Updated 5 months ago
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆35Updated this week
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆32Updated 10 months ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 6 years ago
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆46Updated 3 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆53Updated last year
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 3 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆18Updated 9 months ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆24Updated 6 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 years ago
• novonordisk-research / pepfunn
  Python package for the analysis of natural and modified peptides using a set of modules to study their sequences
  ☆23Updated last month
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆53Updated last week