Supplementary Material for the "Virtual Screening of Gold(I) Buchwald-type Catalysts for the Intramolecular Cyclization of α-Aminotropones"

Supplementary material for the research paper with title: "Virtual Screening of Gold(I) Buchwald-type Catalysts for the Intramolecular Cyclization of α-Aminotropones" derivatives.rar: contains Gaussian output files for the 129 Buchwald-type derivatives tested in this work data_initial.csv: initial dataset used for ML data_final.csv: final dataset used for ML PCA_UMAP.py: python script for the PCA and UMAP dimensionality reduction analyses Deepchem-Regression-initial.ipynb: Jupyter notebook with the python code used for the XGB ML model within the Deepchem framework on the initial dataset Deepchem-Regression-final.ipynb: Jupyter notebook with the python code used for the XGB ML model within the Deepchem framework on the final dataset INITIAL-Robert-ML.rar: Robert Report and all the files generated by the ROBERT analysis on the initial dataset FINAL-Robert-ML.rar: Robert Report and all the files generated by the ROBERT analysis on the final dataset