We investigated the correlation between the conformations of a set of published 90 bitopic compounds on their affinity for two subtypes of the human dopamine receptor, D2R and D3R. Using molecular dynamics simulations, we showed that the compounds with large populations of compact conformation in the free solution are weak binders to both subtypes of the receptor. Our study provides a computational approach to quickly filter out low-affinity dopamine receptor ligands before their costly chemical synthesis.

中文翻译：

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基于配体构象滤除多巴胺受体的低亲和力双方配体。

我们调查了一组已公布的90个双向化合物的构象之间的相关性，这些构型对它们与人多巴胺受体D2R和D3R的两个亚型的亲和力有关。使用分子动力学模拟，我们显示了在自由溶液中具有大量紧密构象的化合物是受体两种亚型的弱结合剂。我们的研究提供了一种计算方法，可以在昂贵的化学合成之前快速滤出低亲和力的多巴胺受体配体。