Fragment growing is an important ligand design strategy in drug discovery. In this study, we present FragGrow, a web server that facilitates structure-based drug design by fragment growing. FragGrow offers two working modes: one for growing molecules through the direct replacement of hydrogen atoms or substructures and the other for growing via virtual synthesis. FragGrow works by searching for suitable fragments that meet a set of constraints from an indexed 3D fragment database and using them to create new compounds in 3D space. The users can set a range of constraints when searching for their desired fragment, including the fragment’s ability to interact with specific protein sites; its size, topology, and physicochemical properties; and the presence of particular heteroatoms and functional groups within the fragment. We hope that FragGrow will serve as a useful tool for medicinal chemists in ligand design. The FragGrow server is freely available to researchers and can be accessed at https://fraggrow.xundrug.cn.

中文翻译：

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FragGrow：通过在约束内进行片段生长进行基于结构的药物设计的 Web 服务器


片段生长是药物发现中重要的配体设计策略。在这项研究中，我们提出了 FragGrow，一种网络服务器，可通过片段生长促进基于结构的药物设计。 FragGrow 提供两种工作模式：一种通过直接替换氢原子或子结构来生长分子，另一种通过虚拟合成来生长。 FragGrow 的工作原理是从索引 3D 片段数据库中搜索满足一组约束的合适片段，并使用它们在 3D 空间中创建新的化合物。用户在搜索所需片段时可以设置一系列限制，包括片段与特定蛋白质位点相互作用的能力；它的尺寸、拓扑结构和物理化学性质；以及片段内特定杂原子和官能团的存在。我们希望 FragGrow 能够成为药物化学家进行配体设计的有用工具。 FragGrow 服务器免费提供给研究人员，可以通过 https://fraggrow.xundrug.cn 访问。