Water, water, everywhere ... It's time to stop and think

Bodnarchuk Michael S.

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Water, water, everywhere ... It's time to stop and think

机译：水，水无处不在...是时候停下来思考

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Despite the numerous methods available for predicting the location and affinity of water molecules, there is still a degree of scepticism and reluctance towards using such information within a drug discovery program. Here, I review some of the most common and popular methods to assess whether these apparent concerns are justified. I suggest that the field is approaching maturity and that some methods are capable of giving quantitative predictions, which are confirmed experimentally. This suggests that water-placement methods should be used more widely to help direct chemistry efforts, although more successful examples are required to help validate the techniques.

机译：尽管有许多方法可用于预测水分子的位置和亲和力，但仍存在一定程度的怀疑和不愿在药物发现程序中使用此类信息。在这里，我回顾一些最常用和流行的方法来评估这些明显的顾虑是否合理。我认为该领域正在走向成熟，并且一些方法能够给出定量预测，这些实验已得到证实。这表明，尽管需要更多成功的实例来帮助验证该技术，但应更广泛地使用注水方法来帮助指导化学工作。

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《Drug discovery today》 |2016年第7期|共8页
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Bodnarchuk Michael S.;
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正文语种 eng
中图分类药学;
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Water, water, everywhere ... It's time to stop and think

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