FBDD

• AutoCouple: in Silico Virtual Couplings
  

  

• AutoT&T: AutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization

  

• CREM: generate chemical structures using a fragment-based approach
  

  

• CombiChem: CombiChem is a virtual screening approach that uses fragment screening techniques to identify and concatenate the best fragments into lead-like compounds, aiming to reduce computational resources while performing a comprehensive screen.
  

  

• DeepFrag: DeepFrag: An Open-Source Browser App for Deep-Learning Lead Optimization
  

  

• Fragment-hit-followup: This repository contains a collection of notebooks and scripts for elaborating fragment hits identified crystallographically in the hit discovery stage of drug discovery, focusing on small fragments and including specific scripts for Diamond Light Source XChem targets.
  

• Fragmentstein: Fragmenstein performs merging, linking, and placing compounds by stitching bound compounds together like a reanimated corpse, operating as a 'placement' tool rather than traditional docking, and further energy minimizes the compounds within the protein environment.
  

• LigBuilder: multiple-purposed program developed for structure-based de novo drug design and optimization

• MolOptimizer: MolOptimizer is a Flask-based package useful for the optimization of fragment screening datasets, developed to assist researchers in the field of small fragment-based inhibitors by enabling the alignment of large ligand datasets, extracting chemical descriptors, and training machine learning models to predict binding scores.
  

• OpenGrowth: OpenGrowth: An Automated and Rational Algorithm for Finding New Protein Ligands

  

• Software tools for fragment-based drug discovery (FBDD):