Mitigating activity cliff-induced discrepancies by structure-free compound-protein interaction and integrated bioactivity learning
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下载链接：
https://zenodo.org/record/13738980
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资源简介：
CPI2M data for "Mitigating activity cliff-induced discrepancies by structure-free compound-protein interaction and integrated bioactivity learning".
ki.csv: Bioactivity data with pKi activity type.
kd.csv: Bioactivity data with pKd activity type.
ec50.csv: Bioactivity data with pEC50 activity type.
ic50.csv: Bioactivity data with pIC50 activity type.
Protein_pretrained_feat.zip: pre-calculated protein feature files with UniProt ID naming. Should be unzipped before start model training/inference.
For each .csv data, columns include "smiles" (ligand SMILES), "exp_mean" (nM bioactivity), "y" (neg.log nM, final label), "cliff_mol" (whether activity cliff or not), "split" (splitting by activity cliff), "Uniprot_id" (UniProt ID for protein), "Sequence" (wildtype sequence for protein).
Please find the project code at https://github.com/gu-yaowen/GGAP-CPI
创建时间：
2024-09-10
