Many contemporary cheminformatics methods, including computer-aided de novo drug design, hold promise to significantly accelerate and reduce the cost of drug discovery. Thanks to this attractive outlook, the field has thrived and in the past few years has seen an especially significant growth, mainly due to the emergence of novel methods based on deep neural networks. This growth is also apparent in the development of novel de novo drug design methods with many new generative algorithms now available. However, widespread adoption of new generative techniques in the fields like medicinal chemistry or chemical biology is still lagging behind the most recent developments. Upon taking a closer look, this fact is not surprising since in order to successfully integrate the most recent de novo drug design methods in existing processes and pipelines, a close collaboration between diverse groups of experimental and theoretical scientists needs to be established. Therefore, to accelerate the adoption of both modern and traditional de novo molecular generators, we developed Generator User Interface (GenUI), a software platform that makes it possible to integrate molecular generators within a feature-rich graphical user interface that is easy to use by experts of diverse backgrounds. GenUI is implemented as a web service and its interfaces offer access to cheminformatics tools for data preprocessing, model building, molecule generation, and interactive chemical space visualization. Moreover, the platform is easy to extend with customizable frontend React.js components and backend Python extensions. GenUI is open source and a recently developed de novo molecular generator, DrugEx, was integrated as a proof of principle. In this work, we present the architecture and implementation details of GenUI and discuss how it can facilitate collaboration in the disparate communities interested in de novo molecular generation and computer-aided drug discovery.

中文翻译：

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GenUI：用于从头分子生成和化学信息学的交互式和可扩展开源软件平台

许多现代化学信息学方法，包括计算机辅助的从头药物设计，有望显着加速和降低药物发现的成本。由于这种有吸引力的前景，该领域蓬勃发展，并且在过去几年中出现了特别显着的增长，这主要是由于基于深度神经网络的新方法的出现。这种增长在具有许多新生成算法的新型药物设计方法的开发中也很明显。然而，在药物化学或化学生物学等领域广泛采用新的生成技术仍然落后于最新的发展。仔细观察后，这一事实并不奇怪，因为为了将最新的从头药物设计方法成功整合到现有流程和管道中，需要在不同的实验和理论科学家群体之间建立密切合作。因此，为了加速采用现代和传统的从头分子发生器，我们开发了发生器用户界面 (GenUI)，这是一个软件平台，可以将分子发生器集成到功能丰富的图形用户界面中，该界面易于使用不同背景的专家。GenUI 是作为 Web 服务实现的，其接口提供对用于数据预处理、模型构建、分子生成和交互式化学空间可视化的化学信息学工具的访问。此外，该平台很容易通过可定制的前端 React.js 组件和后端 Python 扩展进行扩展。GenUI 是开源的，是最近开发的 de novo 分子发生器 DrugEx，被整合为原理证明。在这项工作中，我们展示了 GenUI 的架构和实现细节，并讨论了它如何促进对从头分子生成和计算机辅助药物发现感兴趣的不同社区的协作。