Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, 110 Eighth Street, Troy, NY 12180, USA.
Bioinformatics. 2010 Aug 1;26(15):1913-4. doi: 10.1093/bioinformatics/btq288. Epub 2010 Jun 10.
Structure-based approaches complement ligand-based approaches for lead-discovery and cross-reactivity prediction. We present to the scientific community a web server for comparing the surface of a ligand bound site of a protein against a ligand bound site surface database of 106 796 sites. The web server implements the property encoded shape distributions (PESD) algorithm for surface comparison. A typical virtual screen takes 5 min to complete. The output provides a ranked list of sites (by site similarity), hyperlinked to the corresponding entries in the PDB and PDBeChem databases.
The server is freely accessible at http://reccr.chem.rpi.edu/Software/pesdserv/
基于结构的方法补充了基于配体的方法，可用于发现先导化合物和预测交叉反应。我们向科学界展示了一个网络服务器，用于比较蛋白质配体结合位点的表面与 106796 个配体结合位点表面数据库。该网络服务器实现了用于表面比较的编码属性形状分布（PESD）算法。典型的虚拟筛选只需 5 分钟即可完成。输出提供了按站点相似性排序的站点列表，并链接到 PDB 和 PDBeChem 数据库中的相应条目。
该服务器可免费访问，网址为 http://reccr.chem.rpi.edu/Software/pesdserv/
