Alternatives and similar repositories for workshops

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

• chembl / compound_target_pairs_dataset
  Automatic extraction of interacting compound-target pairs from ChEMBL.
  ☆20Updated 3 months ago
• mabdelmaksoud53 / Colab_NAMD_Suite
  Welcome to Colab_NAMD_suit, your gateway to running MD simulations!
  ☆17Updated last year
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• Muzatheking12 / MzDOCK
  MzDOCK - An Automated GUI based pipeline for Molecular Docking
  ☆24Updated 4 months ago
• uibcdf / PyPharmer
  Python API for Pharmer
  ☆12Updated 6 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
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 8 years ago
• Abdulk084 / CardioTox
  ☆22Updated 11 months ago
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated 2 years ago
• wiederm / pkasolver-data
  Data repository for pkasolver
  ☆13Updated 3 years ago
• BrooksResearchGroup-UM / FASTDock
  FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook
  ☆18Updated 2 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆29Updated last year
• ld139 / ApoDock_public
  Code for ApoDock
  ☆21Updated 8 months ago
• 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…
  ☆24Updated last year
• iwatobipen / vs_vina
  ☆13Updated 4 years ago
• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆14Updated 5 years ago
• pnnl / solubility-prediction-paper
  ☆15Updated 3 years ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 4 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆19Updated 9 months ago
• RosettaCommons / demos
  Demos of many Rosetta applications
  ☆20Updated 6 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆25Updated 3 years ago
• harry-maan / gmx_qk
  ☆21Updated last year
• dkoes / conformer_analysis
  ☆18Updated 2 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆45Updated last month
• Zuttergutao / GMXAnalysis
  For the purpose of post progressing of MD carried by gromacs
  ☆22Updated 6 months ago
• volkamerlab / ai_in_medicine
  ☆37Updated 3 years ago
• chunkyun / ACGCN
  ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
  ☆20Updated 2 years ago
• djmaity / md-davis
  MD DaVis: A python package to analyze molecular dynamics trajectories of proteins
  ☆17Updated 10 months ago
• mqcomplab / iCliff
  Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
  ☆13Updated 8 months ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆18Updated 6 years ago