DataWarrior：对开源药物发现工具的评估。,Expert Opinion on Drug Discovery

简介：DataWarrior是用于数据分析和可视化的开放式交互式软件，在单个环境中集成了完善且新颖的化学信息学算法。自2014年公开发布以来，DataWarrior已被大学，政府和行业的研究小组使用。

涵盖的领域：在这里，作者以批判的方式讨论了DataWarrior的工具和独特的技术特性，并分析了机会领域。作者还介绍了除药物发现以外的研究领域中最常见的应用以及新兴用途，重点是多学科项目。

专家意见：在大数据和数据驱动的科学时代，DataWarrior脱颖而出，是一种将药物感兴趣的理化特性预测，化学信息学计算，多元数据分析以及带有动态图的交互式可视化相结合的技术。DataWarrior中实现的成熟的化学信息学工具以及创新的算法，使该技术变得有用且引人注目。

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Introduction: DataWarrior is open and interactive software for data analysis and visualization that integrates well-established and novel chemoinformatics algorithms in a single environment. Since its public release in 2014, DataWarrior has been used by research groups in universities, government, and industry.

Areas covered: Herein, the authors discuss, in a critical manner, the tools and distinct technical features of DataWarrior and analyze the areas of opportunity. Authors also present the most common applications as well as emerging uses in research areas beyond drug discovery with an emphasis on multidisciplinary projects.

Expert opinion: In the era of big data and data-driven science, DataWarrior stands out as a technology that combines prediction of physicochemical properties of pharmaceutical interest, cheminformatics calculations, multivariate data analysis, and interactive visualization with dynamic plots. The well-established chemoinformatics tools implemented in DataWarrior, as well as the innovative algorithms, make the technology useful and attractive as revealed by the increasing number of documented applications.