Alternatives and similar repositories for pharmd

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

• meddwl / psearch
  3D ligand-based pharmacophore modeling
  ☆50Updated 5 months ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆50Updated 3 weeks ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆30Updated 4 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆55Updated 3 years ago
• otayfuroglu / deepQM
  ☆28Updated 5 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆79Updated last month
• harry-maan / gmx_qk
  ☆21Updated 10 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆24Updated 3 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.
  ☆35Updated 2 years ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆30Updated last year
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆31Updated last month
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆54Updated 3 months ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• mungpeter / Structure-Based_docking
  Scripts to do docking, single virtual screening, and etc.
  ☆20Updated last year
• ifyoungnet / ADMETlab
  A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.
  ☆75Updated last year
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆27Updated 9 years ago
• czodrowskilab / VSFlow
  ☆96Updated 7 months ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• AstraZeneca / peptide-tools
  Collection of tools to calculate properties of natural or synthetic peptides and proteins.
  ☆41Updated 3 weeks ago
• Hoecker-Lab / pocketoptimizer
  Binding pocket optimization based on force fields and docking scoring functions
  ☆34Updated 6 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆61Updated 3 weeks ago
• oxpig / MolSnapper
  ☆51Updated 5 months ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 4 years ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• qusers / qligfep
  ☆53Updated 4 months ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year