SPOT-ligand 2：通过在扩展的结构模板库上进行结合同源搜索来改进基于结构的虚拟筛选。
SPOT-ligand 2: improving structure-based virtual screening by binding-homology search on an expanded structural template library.
机构信息
School of Information and Communication Technology.
Institute for Glycomics, Griffith University, Southport, Queensland 4215, Australia.
出版信息
Bioinformatics. 2017 Apr 15;33(8):1238-1240. doi: 10.1093/bioinformatics/btw829.
MOTIVATION
The high cost of drug discovery motivates the development of accurate virtual screening tools. Binding-homology, which takes advantage of known protein-ligand binding pairs, has emerged as a powerful discrimination technique. In order to exploit all available binding data, modelled structures of ligand-binding sequences may be used to create an expanded structural binding template library.
RESULTS
SPOT-Ligand 2 has demonstrated significantly improved screening performance over its previous version by expanding the template library 15 times over the previous one. It also performed better than or similar to other binding-homology approaches on the DUD and DUD-E benchmarks.
AVAILABILITY AND IMPLEMENTATION
The server is available online at http://sparks-lab.org .
CONTACTS
yaoqi.zhou@griffith.edu.au or yuedong.yang@griffith.edu.au.
SUPPLEMENTARY INFORMATION
Supplementary data are available at Bioinformatics online.
动机
药物发现的高成本促使人们开发准确的虚拟筛选工具。结合同源性利用已知的蛋白质-配体结合对，已成为一种强大的区分技术。为了利用所有可用的结合数据，可以使用配体结合序列的建模结构来创建扩展的结构结合模板库。
结果
SPOT-Ligand 2 通过将模板库扩展到前一个版本的 15 倍，与前一个版本相比，其筛选性能显著提高。它在 DUD 和 DUD-E 基准测试中的表现也优于或与其他结合同源性方法相当。
可用性和实现
服务器可在线访问，网址为 http://sparks-lab.org。
联系人
yaoqi.zhou@griffith.edu.au 或 yuedong.yang@griffith.edu.au。
补充信息
补充数据可在 Bioinformatics 在线获得。
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