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!
  ☆15Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• haddocking / fcc
  Fraction of Common Contacts Clustering Algorithm for Protein Structures
  ☆26Updated 3 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• docking-org / pydock3
  Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
  ☆14Updated last week
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆15Updated last year
• Jnelen / DiffDockHPC
  DiffDock implementation that adds support for HPC execution using Slurm and Singularity
  ☆26Updated last month
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆26Updated 3 weeks ago
• FatimaNoor74 / VirtuDockDL
  ☆18Updated 9 months ago
• pb3lab / workshops
  Workshops on Computational Biology organized by our lab
  ☆10Updated last year
• haddocking / HADDOCK-antibody-antigen
  Material to run the HADDOCK antibody-antigen modelling protocol
  ☆22Updated last year
• Sbolivar16 / MolecularDocking
  Tools for molecular Docking
  ☆15Updated 2 weeks ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆20Updated 3 months ago
• paulshamrat / ColabMDA
  User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
  ☆14Updated 6 months ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆27Updated last year
• bioinfkaustin / gromacs-on-colab
  Google Colab notebooks for running molecular dynamics simulations with GROMACS
  ☆37Updated last year
• PKUGaoGroup / DSDPFlex
  DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
  ☆23Updated 2 weeks ago
• aretasg / dockit
  High-throughput molecular docking with multiple targets and ligands using Vina series engines
  ☆32Updated 4 years ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆70Updated 3 months ago
• tiwarylab / GrASP
  Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention
  ☆51Updated 3 weeks ago
• rochoa85 / PepFun
  Bioinformatics and Cheminformatics protocols for peptide analysis
  ☆42Updated 2 years ago
• LBC-LNBio / pyKVFinder
  pyKVFinder: Python-C parallel KVFinder
  ☆26Updated 2 weeks ago
• liedllab / surface_analyses
  Scores for Hydrophobicity and Charges based on SASAs
  ☆31Updated last month
• harry-maan / gmx_qk
  ☆21Updated 7 months ago
• AspirinCode / iPPIGAN
  De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors
  ☆20Updated 8 months ago
• PyMOL-Ross / Pymol-Tutorials
  ☆31Updated 4 years ago
• jamesgleave / Deep-Docking-NonAutomated
  ☆51Updated 2 years ago
• jacquesboitreaud / OptiMol
  Optimization of binding affinities in chemical space for drug discovery
  ☆35Updated 2 years ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆74Updated last year
• meyresearch / BALM
  Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
  ☆27Updated 7 months ago