sirimullalab / openDMPK

Related projects ⓘ

Alternatives and complementary repositories for openDMPK

• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆31Updated 10 months ago
• iwatobipen / chemo_info
  ☆32Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆34Updated last year
• ci-lab-cz / easydock
  ☆36Updated 3 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆31Updated last year
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 2 years ago
• rdkit / PREFER
  ☆28Updated last year
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• cbouy / ProLIF
  Protein-Ligand Interaction Fingerprints
  ☆19Updated 3 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 9 months ago
• insilichem / gaudi
  GaudiMM: A modular optimization platform for molecular design
  ☆32Updated 6 months ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆29Updated 4 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆43Updated 3 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
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆31Updated 10 months ago
• PatWalters / practical_cheminformatics_posts
  Practical Cheminformatics Blog Posts
  ☆52Updated 2 weeks ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 3 years ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆30Updated 2 years ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆24Updated last month
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆30Updated 5 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 2 years ago
• ChenGiuseppe / PyMM
  A Python program for QM/MM Simulations based on the Perturbed Matrix Method
  ☆24Updated last year
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆37Updated last year
• xchem / fragalysis
  A repo for analysis of ensembles of protein-ligand complexes
  ☆28Updated 11 months ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆41Updated this week
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆26Updated 9 months ago
• jcheminform / fpadmet
  ☆9Updated 3 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆52Updated 2 years ago