We systematically tested the Autodock4 docking program for absolute binding free energy predictions using the host-guest systems from the recent SAMPL6, SAMPL7 and SAMPL8 challenges. We found that Autodock4 behaves surprisingly well, outperforming in many instances expensive molecular dynamics or quantum chemistry techniques, with an extremely favorable benefit-cost ratio. Some interesting features of Autodock4 predictions are revealed, yielding valuable hints on the overall reliability of docking screening campaigns in drug discovery projects.

中文翻译：

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使用 Autodock4 在主客系统中绑定自由能预测。SAMPL6、SAMPL7 和 SAMPL8 挑战的回顾性分析

我们使用来自最近 SAMPL6、SAMPL7 和 SAMPL8 挑战的主客体系统系统地测试了 Autodock4 对接程序的绝对结合自由能预测。我们发现 Autodock4 的表现出奇地好，在许多情况下都优于昂贵的分子动力学或量子化学技术，并具有极其有利的成本成本比。揭示了 Autodock4 预测的一些有趣特征，为药物发现项目中对接筛选活动的整体可靠性提供了有价值的提示。