/DrugDesign

paper link: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00643-2

Primary LanguageJupyter Notebook

DrugDesign

Code for the paper :

Conditional Reduction of the Loss Value Versus Reinforcement Learning for Biassing a de-novo Drug Design Generator

paper link: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00643-2

Requirements

  • MatPlotLib
  • seaborn
  • numpy
  • pandas
  • PyTorch
  • RDKit
  • umap

files: (1 - 4: objective 1 to objective 4)

  • 1_training_G.ipynb
  • 2_CRLV_biased_G__1.ipynb
  • 2_CRLV_biased_G__2.ipynb
  • 2_CRLV_biased_G__3.ipynb
  • 2_CRLV_biased_G__4.ipynb
  • 2_RL_biased_G__1.ipynb
  • 2_RL_biased_G__2.ipynb
  • 2_RL_biased_G__3.ipynb
  • 2_RL_biased_G__4.ipynb
  • Data_exploration&analysis.ipynb
  • utils.py

folders:

  • all_data
  • gen_smis
  • models and models/pretrained