ClusPro: a fully automated algorithm for protein-protein docking
ClusPro: a fully automated algorithm for protein-protein docking
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DOI：
10.1093/nar/gkh354
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发表时间：
2004-07-01
影响因子：
14.9
通讯作者：
Camacho, CJ
中科院分区：
文献类型：
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作者：
Comeau, SR;Gatchell, DW;Camacho, CJ
NARDPro（http：//nrc.bu.edu/cluster）代表了第一个完全自动化的基于网络的程序，用于蛋白质结构的计算对接。使用者可透过PROTEGO Pro的网页界面上载两个蛋白质结构的坐标文件，或输入各自结构的PDB编码，PROTEGO Pro会从PDB服务器（http：//www.rcsb.org/pdb/）下载。对接算法评估了数十亿个假定的复合物，保留了具有良好表面互补性的预设数量。然后将过滤方法应用于这组结构，选择具有良好的静电和去溶剂化自由能的那些用于进一步聚类。程序输出是一个简短的列表，根据它们的聚类特性对推定的复合物进行排名，并通过电子邮件自动发送回用户。
ClusPro (http://nrc.bu.edu/cluster) represents the first fully automated, web-based program for the computational docking of protein structures. Users may upload the coordinate files of two protein structures through ClusPro's web interface, or enter the PDB codes of the respective structures, which ClusPro will then download from the PDB server (http://www.rcsb.org/pdb/). The docking algorithms evaluate billions of putative complexes, retaining a preset number with favorable surface complementarities. A filtering method is then applied to this set of structures, selecting those with good electrostatic and desolvation free energies for further clustering. The program output is a short list of putative complexes ranked according to their clustering properties, which is automatically sent back to the user via email.