Each of the ∼20,000 proteins in the human proteome is a potential target for compounds that bind to it and modify its function. The 3D structures of most of these proteins are now available. Here, we discuss the prospects for using these structures to perform proteome-wide virtual HTS (VHTS). We compare physics-based (docking) and AI VHTS approaches, some of which are now being applied with large databases of compounds to thousands of targets. Although preliminary proteome-wide screens are now within our grasp, further methodological developments are expected to improve the accuracy of the results.

中文翻译：

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对整个人类蛋白质组进行药物治疗：我们到了吗？

人类蛋白质组中约 20,000 种蛋白质中的每一种都是与其结合并改变其功能的化合物的潜在靶标。大多数这些蛋白质的 3D 结构现已公开。在这里，我们讨论使用这些结构进行全蛋白质组虚拟 HTS (VHTS) 的前景。我们比较基于物理（对接）和人工智能 VHTS 方法，其中一些方法现已应用于数千个目标的大型化合物数据库。尽管我们现在已经掌握了初步的蛋白质组范围筛选，但进一步的方法学发展预计将提高结果的准确性。