Alternatives and similar repositories for cheminformatics

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

• mabdelmaksoud53 / Colab_NAMD_Suite
  Welcome to Colab_NAMD_suit, your gateway to running MD simulations!
  ☆17Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated 2 years ago
• Muzatheking12 / MzDOCK
  MzDOCK - An Automated GUI based pipeline for Molecular Docking
  ☆24Updated 4 months ago
• haddocking / fcc
  Fraction of Common Contacts Clustering Algorithm for Protein Structures
  ☆27Updated 4 years ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆16Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆77Updated 8 months ago
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated 7 months ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆18Updated 6 years ago
• bioinfkaustin / gromacs-on-colab
  Google Colab notebooks for running molecular dynamics simulations with GROMACS
  ☆43Updated 2 years ago
• Sbolivar16 / MolecularDocking
  Tools for molecular Docking
  ☆27Updated 5 months ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆34Updated last week
• volkamerlab / ai_in_medicine
  ☆37Updated 3 years ago
• FatimaNoor74 / VirtuDockDL
  ☆21Updated last year
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆33Updated 5 years ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆79Updated last year
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆53Updated last week
• meister-paul-j / Basic-Cheminformatics-Pipeline
  Going through a setting up a basic cheminformatics pipeline for the target EGFR
  ☆19Updated 9 months ago
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆28Updated 2 weeks ago
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆40Updated 6 months ago
• AspirinCode / iPPIGAN
  De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors
  ☆20Updated last year
• ELELAB / pyinteraph2
  development repository for PyInteraph2
  ☆22Updated 9 months ago
• haddocking / HADDOCK-antibody-antigen
  Material to run the HADDOCK antibody-antigen modelling protocol
  ☆23Updated 3 months ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆21Updated 8 months ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆36Updated 3 years ago
• docking-org / pydock3
  Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
  ☆14Updated 3 months ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆45Updated last month
• BioComputingUP / ring-pymol
  This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua
  ☆30Updated 3 months ago
• porekhov / CG_probeMD
  a pipeline for running MD simulations in the presence of probe molecules for druggability assessment
  ☆12Updated 3 weeks ago
• forlilab / Ringtail
  Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina
  ☆56Updated last week