List of highly ranked unknown drug-protein pairs in ChEMBL.

Among all 270,540 drug-protein pairs from the ChEMBL data set, the top 50 unknown pairs determined by the KL1LR method using data sets were checked, and the unknown pair was listed if it was found in the STITCH [4], DrugBank [1], KEGG [2], BindingDB [36], and CTD [35] data sets. Drugs in the second column and proteins in the third column are likely to interact, based on the probabilities shown in the fourth column. If interactions are found in more than two data sets, only one source is listed. Similarly, the results obtained using chemical structure similarities are shown.针对来自ChEMBL数据集（ChEMBL）的270540条药物-蛋白质配对数据，本研究采用KL1LR方法基于数据集筛选出排名前50的未知配对，并对其进行核查：若该未知配对可在STITCH [4]、DrugBank [1]、KEGG [2]、BindingDB [36]及CTD [35]数据集中被检索到，则将其纳入列表。列表第二列为药物，第三列为蛋白质，结合第四列展示的概率值，可推测二者大概率存在相互作用。若某配对在超过两个数据集内被检测到相互作用，则仅列出一个数据源。同理，本次研究亦展示了基于化学结构相似度得到的分析结果。