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

Zenodo (CERN European Organization for Nuclear Research)

Abstract

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.

Authors 2

1. Valeriia Fil

   University of Chemistry and Technology, Prague

   Affiliation as printed

   University of Chemistry and Technology, Prague

2. Remco L. van den Broek Aachen

   Leiden University

   Affiliation as printed

   LACDR, Leiden University