Free energy calculations have great potential to accelerate drug discovery projects by predicting relative protein–ligand binding affinities. But how accurate are these predictions and how accurate can they become? A recent report assesses the state of the art in such calculations and compares it to experimental approaches.

中文翻译：

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实验就是极限

自由能计算通过预测相对的蛋白质-配体结合亲和力，具有加速药物发现项目的巨大潜力。但这些预测有多准确以及它们能变得多准确？最近的一份报告评估了此类计算的最新技术，并将其与实验方法进行了比较。