Additional file 1 of QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping

Additional file 1. QAFFP construction. Statistics (ligand count and quality criteria $$q^{2}$$ q 2 and $$R_{0}^{'2}$$ R 0 ′ 2 ) of all 1360 trained models. Each model is given by the target ChEMBL ID and by an activity type (Ki, Kd, IC50 or EC50). 440 models used to construct the QAFFP fingerprint highlighted in green. Ligand data of 440 models (given as ligand ChEMBL ID, SMILES, activity type and activity value).

补充材料1：QAFFP构建。本部分统计了全部1360个训练模型的配体数目与质量准则q²及R₀'²。每个模型均通过目标ChEMBL标识符（ChEMBL ID）和活性类型（Ki、Kd、IC50或EC50）进行定义。其中以绿色高亮标注的440个模型被用于构建QAFFP指纹。本材料还附带了该440个模型的配体数据，具体包含配体ChEMBL标识符、简化分子线性输入规范（SMILES）、活性类型以及活性数值。