遇见数据集

ChEMBL-v33 LogD structure activity

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Zenodo2024-02-15 更新2026-04-07 收录
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资源简介:

This is an update of the dataset for the previously published manuscript A confidence predictor for logD using conformal regression and a support-vector machine. The main update is that it is based on a newer version of ChEMBL (v33, May 2023). The dataset consists of 2,311,523 chemical structures and the LogP property from ChEMBLS is CX LogD 7.4. The data was extracted following the procedure outlined in download data.

提供机构:
Uppsala University
创建时间:
2024-02-15
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