Alternatives and similar repositories for workshops:

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

• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆13Updated 4 years ago
• mabdelmaksoud53 / Colab_NAMD_Suite
  Welcome to Colab_NAMD_suit, your gateway to running MD simulations!
  ☆14Updated 10 months ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• BIMSBbioinfo / CompassDock
  Official Implementation of CompassDock
  ☆18Updated 7 months ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated last year
• docking-org / pydock3
  Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
  ☆14Updated 3 weeks ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆33Updated last year
• iwatobipen / vs_vina
  ☆13Updated 3 years ago
• UCL / Open_Docking_Lab_Handbook
  A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.
  ☆22Updated 2 years ago
• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆14Updated last year
• Muzatheking12 / MzDOCK
  MzDOCK - An Automated GUI based pipeline for Molecular Docking
  ☆17Updated 2 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 5 years ago
• APAJanssen / KinaseDocker2
  A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction
  ☆11Updated 11 months ago
• PatWalters / active_learning_tutorials
  In process work on active learning tutorials
  ☆11Updated last year
• BeckResearchLab / PyMolSAR
  A Python toolkit to compute molecular features and predict activities and properties of small molecules
  ☆19Updated 3 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• haddocking / fcc
  Fraction of Common Contacts Clustering Algorithm for Protein Structures
  ☆26Updated 3 years ago
• molecularmodelingsection / SuMD
  Python code to run Supervised Molecular Dynamics (SuMD) simulations
  ☆14Updated last year
• Zuttergutao / GMXAnalysis
  For the purpose of post progressing of MD carried by gromacs
  ☆22Updated last month
• quantaosun / FEP-Minus
  Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…
  ☆20Updated 9 months ago
• AspirinCode / iPPIGAN
  De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors
  ☆19Updated 6 months ago
• ld139 / ApoDock_public
  Code for ApoDock
  ☆20Updated last month
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 3 years ago
• paulshamrat / ColabMDA
  User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide
  ☆13Updated 4 months ago
• CBIIT / KDS
  KDS software for Kinase Drug Selectivity
  ☆11Updated last year
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆18Updated last month
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• pritampanda15 / Molecular-Dynamics
  Self explained tutorial for molecular dynamics simulation using gromacs
  ☆23Updated 5 months ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• bio-hpc / metascreener
  Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.
  ☆25Updated 3 weeks ago