接口(物质)
互操作性
集合(抽象数据类型)
相似性(几何)
过程(计算)
数据挖掘
计算生物学
生物
数据集
化学相似性
小分子
片段(逻辑)
生物信息学
计算机科学
药物发现
人工智能
结构相似性
算法
程序设计语言
遗传学
万维网
气泡
最大气泡压力法
并行计算
图像(数学)
作者
Antoine Daina,Olivier Michielin,Vincent Zoete
摘要
Abstract SwissTargetPrediction is a web tool, on-line since 2014, that aims to predict the most probable protein targets of small molecules. Predictions are based on the similarity principle, through reverse screening. Here, we describe the 2019 version, which represents a major update in terms of underlying data, backend and web interface. The bioactivity data were updated, the model retrained and similarity thresholds redefined. In the new version, the predictions are performed by searching for similar molecules, in 2D and 3D, within a larger collection of 376 342 compounds known to be experimentally active on an extended set of 3068 macromolecular targets. An efficient backend implementation allows to speed up the process that returns results for a druglike molecule on human proteins in 15–20 s. The refreshed web interface enhances user experience with new features for easy input and improved analysis. Interoperability capacity enables straightforward submission of any input or output molecule to other on-line computer-aided drug design tools, developed by the SIB Swiss Institute of Bioinformatics. High levels of predictive performance were maintained despite more extended biological and chemical spaces to be explored, e.g. achieving at least one correct human target in the top 15 predictions for >70% of external compounds. The new SwissTargetPrediction is available free of charge (www.swisstargetprediction.ch).
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