Data Warrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis
Data Warrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis
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DOI：
10.1021/ci500588j
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发表时间：
2015-02-01
影响因子：
5.6
通讯作者：
Rufener, Christian
中科院分区：
文献类型：
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作者：
Sander, Thomas;Freyss, Joel;Rufener, Christian
制药业的药物发现项目从十几个或更多的生物和药理学分析中积累了数千种化学结构和数万个数据点。对数据的充分解释需要理解，哪些分子家族存在，哪些结构基序与测量的性质相关，哪些微小的结构变化导致了大的性质变化。很少有数据可视化和分析软件具有足够的化学智能来支持化学家完成这项任务。为了填补这一空白，我们发布了自己开发的化学感知数据分析程序DataWarrior，供公众免费使用。本文概述了DataWarriors的功能和体系结构。例如，提出了一种新的无监督的二维缩放算法，该算法使用基于向量或非基于向量的描述符来可视化大型数据集的化学或药效团空间。DataWarrior使用这种方法交互式地探索化学空间、活动景观和活动悬崖。
Drug discovery projects in the pharmaceutical industry accumulate thousands of chemical structures and ten-thousands of data points from a dozen or more biological and pharmacological assays. A sufficient interpretation of the data requires understanding, which molecular families are present, which structural motifs correlate with measured properties, and which tiny structural changes cause large property changes. Data visualization and analysis software with sufficient chemical intelligence to support chemists in this task is rare. In an attempt to contribute to filling the gap, we released our in-house developed chemistry aware data analysis program DataWarrior for free public use. This paper gives an overview of DataWarriors functionality and architecture. Exemplarily, a new unsupervised, 2-dimensional scaling algorithm is presented, which employs vector-based or nonvector-based descriptors to visualize the chemical or pharmacophore space of even large data sets. DataWarrior uses this method to interactively explore chemical space, activity landscapes, and activity cliffs.