Database searching using protein crystal structures and molecular docking procedures

机译：使用蛋白质晶体结构和分子对接程序搜索数据库

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The objective for this computational exercise is to select compounds from a 3D database of commercially available compounds a set of molecules to be biologically assayed for inhibitory activity against the proteolytic enzyme Rhinovirus 3C protease (RVP). It is expected that this database searching procedure will produce "active" compounds at a greater rate than simple random selection. We have performed this operation by using the docking program EPDOCK on a set of molecules selected from the All Chemicals Directory (ACD) based on a 3D pharmacophore search. Several molecules were found with Ki values in the 1-10 uM range. The docking and analysis procedure is outlined and future prospects for this methodology are discussed.

机译：该计算练习的目的是从市售化合物的3D数据库中选择化合物，该组化合物将一组分子进行生物测定，用于针对蛋白水解酶鼻病毒3C蛋白酶（RVP）的抑制活性。预计该数据库搜索程序将以比简单随机选择更大的速率产生“活动”化合物。我们通过在基于3D Pharmacore搜索的所有化学品目录（ACD）中选择的一组分子上使用对接程序ePdock进行了此操作。在1-10μm范围内发现几种分子以Ki值。对接和分析程序是概述的，并且讨论了该方法的未来前景。

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《NATO advanced study institute on experimental and computational approaches to structure-based drug design》|1998年||共9页
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Thomas F. Hendrickson; Lana Schaffer; NATO;
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中图分类药物基础科学;
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4. Database searching using protein crystal structures and molecular docking procedures [C] . Thomas F. Hendrickson, Lana Schaffer, NATO NATO advanced study institute on experimental and computational approaches to structure-based drug design . 1998

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Database searching using protein crystal structures and molecular docking procedures

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