FragFEATURE: Knowledge-based Fragment Binding Prediction

This project is a data-driven approach to predicting small molecule fragments that will bind a protein structure of interest. There are two parts to the project: (1) the knowledge base contains all known protein-fragment interactions from the Protein Data Bank (2) the method uses the knowledge base to make fragment predictions given an input structure. Each fragment prediction yielded by the method is accompanied by all supporting pieces of information from the knowledge base to facilitate user interpretation of the results. <br/><br/>This project includes the following software/data packages: <br/> <ul> <li> <a href="https://simtk.org/frs?group_id=909#pack_2141">FragFEATURE License </a> : For non-profit academic researchers, please fill out the license agreement below and send to [e-mail]. We can then make the code available. </li> </ul>

本项目采纳数据驱动的方法，旨在预测能够与特定蛋白质结构结合的小分子片段。该项目分为两个部分：(1) 知识库收集了蛋白质数据银行（Protein Data Bank）中所有已知的蛋白质-片段相互作用信息；(2) 该方法利用知识库，根据输入结构进行片段预测。该方法产生的每个片段预测都将伴随知识库中的所有支持信息，以便用户能够更好地解读结果。本项目还包括以下软件/数据包：

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<li><a href="https://simtk.org/frs?group_id=909#pack_2141">FragFEATURE 许可证</a>：对于非营利性学术研究人员，请填写下方的许可证协议并发送至 [e-mail]。随后，我们将提供代码。</li>
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