COMET快速预测药物靶点，10分钟内给出高精度结果。
COMET:Combined Matrix for Elucidating Targets
- 融合多种技术构建模块化预测系统
- 顶15名预测中近80%命中真实靶点
- 适合药物研发人员快速筛选靶点
识别生物活性化合物的相互作用靶点是理解其药理作用的基础。目标预测算法为研究人员提供了高效探索潜在靶点的工具。本文介绍COMET，一种多技术模块化的靶点预测工具，可在平均10分钟内完成单个任务，提供相似活性化合物、三维结合模式预测及概率评分。其数据库包含990,944对药物-靶点相互作用和45,035个结合口袋，支持2,685个靶点的预测，涵盖已确认及探索性治疗靶点。在ChEMBL与BindingDB数据集上的对比测试中，COMET优于五种现有算法，在给定化合物的前15个预测中，几乎有80%的概率包含至少一个真实靶点。COMET还提供免费使用的友好网页服务器，地址为https://www.pdbbind-plus.org.cn/comet。
原文摘要 · Abstract (English)
Identifying the interaction targets of bioactive compounds is a foundational element for deciphering their pharmacological effects. Target prediction algorithms equip researchers with an effective tool to rapidly scope and explore potential targets. Here, we introduce the COMET, a multi-technological modular target prediction tool that provides comprehensive predictive insights, including similar active compounds, three-dimensional predicted binding modes, and probability scores, all within an average processing time of less than 10 minutes per task. With meticulously curated data, the COMET database encompasses 990,944 drug-target interaction pairs and 45,035 binding pockets, enabling predictions for 2,685 targets, which span confirmed and exploratory therapeutic targets for human diseases. In comparative testing using datasets from ChEMBL and BindingDB, COMET outperformed five other well-known algorithms, offering nearly an 80% probability of accurately identifying at least one true target within the top 15 predictions for a given compound. COMET also features a user-friendly web server, accessible freely at https://www.pdbbind-plus.org.cn/comet.
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