PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
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DOI：
10.1007/s10822-006-9087-6
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发表时间：
2006-10-01
影响因子：
3.5
通讯作者：
Friesner, Richard A.
中科院分区：
文献类型：
--
作者：
Dixon, Steven L.;Smondyrev, Alexander M.;Friesner, Richard A.
我们介绍PHASE，一个高度灵活的系统，用于常见药效团的识别和评估，3D QSAR模型的开发，以及3D数据库的创建和搜索。描述了PHASE支持的主要工作流程和任务，并提供了基本科学方法的细节。使用以前发表的研究结果，PHASE直接与其他基于配体的软件进行比较，以确定目标药效团，合理化结构-活性数据，并预测外部化合物的活性。
We introduce PHASE, a highly flexible system for common pharmacophore identification and assessment, 3D QSAR model development, and 3D database creation and searching. The primary workflows and tasks supported by PHASE are described, and details of the underlying scientific methodologies are provided. Using results from previously published investigations, PHASE is compared directly to other ligand-based software for its ability to identify target pharmacophores, rationalize structure-activity data, and predict activities of external compounds.