FRED and HYBRID docking performance on standardized datasets
FRED and HYBRID docking performance on standardized datasets
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DOI：
10.1007/s10822-012-9584-8
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发表时间：
2012-08-01
影响因子：
3.5
通讯作者：
McGann, Mark
中科院分区：
文献类型：
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作者：
McGann, Mark
FRED和HYBRID项目的对接性能在ACS 2011年春季全国会议的对接和评分研讨会的两个标准化数据集上进行了评估。评估包括同源对接和虚拟筛选性能。在同源对接试验中，70%的FRED对接结构在2以内。在虚拟筛选测试中，FRED的平均AUC为0.75。HYBRID程序使用了FRED算法的改进版本，该算法同时使用基于配体和结构的信息来对接分子，从而将其平均AUC提高到0.78。HYBRID还可以通过使用多个晶体结构来隐含地解释蛋白质的灵活性。使用多晶体结构可以提高HYBRID的性能（平均AUC为0.80），而对接时间的增加可以忽略不计（约15%）。
The docking performance of the FRED and HYBRID programs are evaluated on two standardized datasets from the Docking and Scoring Symposium of the ACS Spring 2011 national meeting. The evaluation includes cognate docking and virtual screening performance. FRED docks 70 % of the structures to within 2 in the cognate docking test. In the virtual screening test, FRED is found to have a mean AUC of 0.75. The HYBRID program uses a modified version of FRED's algorithm that uses both ligand- and structure-based information to dock molecules, which increases its mean AUC to 0.78. HYBRID can also implicitly account for protein flexibility by making use of multiple crystal structures. Using multiple crystal structures improves HYBRID's performance (mean AUC 0.80) with a negligible increase in docking time (similar to 15 %).