Data Packages for the Paper "Scaffold-Based Evaluation Metrics for Fair Comparison of Molecular Generators"

This dataset accompanies the paper “Scaffold-Based Evaluation Metrics for Fair Comparison of Molecular Generators.”

It contains all input data, output sets, and results used in the study:

• data/input_recall_sets/ – Input Sets and Recall Sets for Glucocorticoid receptor and Leukocyte elastase

• data/nuclear_receptor/ – Original ChEMBL31 data for the Glucocorticoid receptor, used in preprocessing

• data/protease/ – Original ChEMBL31 data for the Leukocyte elastase, used in preprocessing

• data/information_about_clusters/ – Statistics for five clusters across two different splits

• data/results/ – Results for five different generators (some with different settings), structured by target (Glucocorticoid receptor and Leukocyte elastase), scaffold type (CSK, Murcko), and data split (dis/sim)

All analysis scripts are available in the associated GitHub repository: GitHub link.

The dataset is provided as a single data/ folder. To reproduce the results with the provided scripts, place this folder into the root directory of the GitHub repository.