Detecting macromolecular (e.g., protein) cavities where small molecules bind is an early step in computer-aided drug discovery. Multiple pocket-detection algorithms have been developed over the past several decades. Among them, fpocket, created by Schmidtke and Le Guilloux, is particularly popular. Like many programs used in computational-biology research, fpocket requires users to download and install an executable file. That file must also be run via a command-line interface, further complicating use. An existing fpocket server application effectively addresses these challenges, but it requires users to upload their possibly proprietary structures to a third-party server. The FPocketWeb web app builds on this prior work. It runs the fpocket3 executable entirely in a web browser without requiring installation. The pocket-finding calculations occur on the user’s computer rather than on a remote server. A working version of the open-source FPocketWeb app can be accessed free of charge from http://durrantlab.com/fpocketweb .

中文翻译：

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FPocketWeb：在网络浏览器中寻找蛋白质口袋

检测小分子结合的大分子（例如蛋白质）空腔是计算机辅助药物发现的早期步骤。在过去的几十年里，已经开发了多种口袋检测算法。其中，由 Schmidtke 和 Le Guilloux 创建的 fpocket 特别受欢迎。与计算生物学研究中使用的许多程序一样，fpocket 要求用户下载并安装可执行文件。该文件还必须通过命令行界面运行，使使用更加复杂。现有的 fpocket 服务器应用程序有效地解决了这些挑战，但它要求用户将他们可能专有的结构上传到第三方服务器。FPocketWeb 网络应用程序建立在之前的工作之上。它完全在 Web 浏览器中运行 fpocket3 可执行文件，无需安装。找口袋的计算发生在用户的计算机上，而不是远程服务器上。可以从 http://durrantlab.com/fpocketweb 免费访问开源 FPocketWeb 应用程序的工作版本。