The protein/ligand docking software GOLD, which was originally developed for drug discovery, has been used in a virtual screen to identify small molecules that bind with extremely high affinities (K ≈ 107 M–1) in the cavity of a cubic coordination cage in water. A scoring function was developed using known guests as a training set and modified by introducing an additional term to take account of loss of guest flexibility on binding. This scoring function was then used in GOLD to successfully identify 15 new guests and accurately predict the binding constants. This approach provides a powerful predictive tool for virtual screening of large compound libraries to identify new guests for synthetic hosts, thereby greatly simplifying and accelerating the process of identifying guests by removing the reliance on experimental trial-and-error.
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机译：最初是为发现药物而开发的蛋白质/配体对接软件GOLD已在虚拟屏幕中使用，可以识别以极高亲和力结合的小分子（K≈10 7 M – 1 ）在水中的立方协调笼中。计分功能是使用已知来宾作为训练集开发的，并通过引入一个附加术语进行了修改，以考虑到来宾在绑定时失去灵活性。然后在GOLD中使用此评分功能来成功识别15个新来宾并准确预测结合常数。该方法为虚拟筛选大型化合物库提供了功能强大的预测工具，以识别合成宿主的新来宾，从而消除了对实验反复试验的依赖，从而大大简化并加速了鉴定来宾的过程。
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