Additional file 1 of QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
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https://springernature.figshare.com/articles/Additional_file_1_of_QSAR-derived_affinity_fingerprints_part_1_fingerprint_construction_and_modeling_performance_for_similarity_searching_bioactivity_classification_and_scaffold_hopping/12610129
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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).
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figshare
创建时间：
2020-07-04
