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.本数据集配套论文《基于骨架的分子生成器公平比较评估指标》。 本数据集包含本研究中使用的全部输入数据、输出集与实验结果： data/input_recall_sets/：糖皮质激素受体（Glucocorticoid receptor）与白细胞弹性蛋白酶（Leukocyte elastase）的输入集与召回集 data/nuclear_receptor/：用于预处理的糖皮质激素受体原始ChEMBL31数据集 data/protease/：用于预处理的白细胞弹性蛋白酶原始ChEMBL31数据集 data/information_about_clusters/：两种不同划分下的五个聚类的统计信息 data/results/：五种不同生成器（部分带有不同配置）的实验结果，按研究靶点（糖皮质激素受体、白细胞弹性蛋白酶）、骨架类型（CSK、Murcko）以及数据划分（dis/sim）进行组织 所有分析脚本均已上传至配套的GitHub仓库：GitHub链接。 本数据集以单一data/文件夹形式提供。若需借助提供的脚本复现实验结果，请将该文件夹放置于GitHub仓库的根目录下。