DTBAffinity_data
收藏Figshare2025-08-27 更新2026-04-28 收录
下载链接：
https://figshare.com/articles/dataset/DTBAffinity_data/29997982
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资源简介：
A feature-rich regression pipeline that concatenates chemically meaningful ligand descriptors (RDKit/Mordred physicochemical and topological indices, MACCS keys, Open Babel fingerprints, circular ECFP/Morgan) and SMILES-derived fingerprints/descriptors generated via iFeatureOmega with protein-side features that combine iFeatureOmega sequence descriptors and ESM-1b/ESM-2 embeddings. After sanitization and univariate selection, an XGBoost regressor models continuous affinity on Davis (pKd) and KIBA (KIBA score).
创建时间：
2025-08-27
