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.