进行有意义且可重复的分子对接计算的十条快速提示。
Ten quick tips to perform meaningful and reproducible molecular docking calculations.
作者信息
Martis Elvis A F, Téletchéa Stéphane
机构信息
Nantes Université, CNRS, US2B, UMR 6286, Nantes, France.
出版信息
PLoS Comput Biol. 2025 May 9;21(5):e1013030. doi: 10.1371/journal.pcbi.1013030. eCollection 2025 May.
Molecular docking is a useful method for predicting the binding affinity and conformation of small chemical entities to support lead optimisation. It is also used to virtually screen a large chemical database to find new chemical entities. There are several docking programs available with different algorithms and varying preparation steps. We identify ten quick tips that apply to molecular docking irrespective of the program one might choose. Our objective is to provide the beginners with important things to keep in mind while using molecular docking for their research. We aim to ensure that experts and beginners can perform molecular docking to yield biologically relevant and reproducible results.
分子对接是一种用于预测小分子化学实体的结合亲和力和构象以支持先导化合物优化的有用方法。它还用于虚拟筛选大型化学数据库以寻找新的化学实体。有几种具有不同算法和不同制备步骤的对接程序可供使用。我们确定了十条适用于分子对接的快速提示，无论选择何种程序。我们的目标是为初学者提供在使用分子对接进行研究时需要牢记的重要事项。我们旨在确保专家和初学者都能进行分子对接以产生生物学相关且可重复的结果。
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