protein-ligand

There are 1 repository under protein-ligand topic.

• tiejundong / FlexPose

  FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.

  deep-learningdockingmolecular-modelingprotein-ligand
  Language:Python 41

• PaccMann / TITAN

  Code for "T Cell Receptor Specificity Prediction with Bimodal Attention Networks" (https://doi.org/10.1093/bioinformatics/btab294, ISMB 2021)

  deep-learningimmunologytcr-epitopecompound-protein-interactionprotein-ligand
  Language:Jupyter Notebook 27

• HySonLab / Ligand_Generation

  Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning

  generative-aigeometric-deep-learninggraph-neural-networksmultimodal-deep-learningprotein-ligandvariational-autoencoder
  Language:Python 24
• sandres

  azevedolab / sandres

  SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the development of machine-learning models for the prediction of ligand-binding affinity. We developed SAnDReS using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries as a computational

  sandresdockingprotein-ligandpythonimachine-learningprotein-drug-interactionsscikit-learnscoring-function-space
  Language:Python 14

• drug-design / course

  drugdesign.org source of truth

  bioinformaticscheminformaticsdatabase-searchingdrug-designdrug-discoverydrugslibrary-designmolecular-dynamicsmolecular-modelingmolecular-similarityprotein-ligandqsarstructure-activity-relationshipsmolecular-docking
  12

• quantaosun / labodock_binder

  Open-sourced, this workflow stands out as one of the premier methods for generating protein-ligand interaction images. With direct accessibility through your browser, it prioritizes enhanced user-friendliness and accessibility.

  dockingmedicinal-chemistryprotein-ligand
  Language:Jupyter Notebook 2

• comp-medchem / LigExtract

  Performs large-scale ligand identification, curation and extraction from human structures in the Protein Data Bank.

  bioinformaticscomputational-biologydata-scienceprotein-ligandprotein-structure
  Language:Python 0

• UnixJunkie / BINANA

  mirror of https://git.durrantlab.pitt.edu/jdurrant/binana/

  protein-liganddockingpost-processing
  Language:Jupyter Notebook