Jiang Zhenran
Computer Science & Technology Department, East China Normal University, Shanghai 200241, China.
Curr Pharm Des. 2008;14(6):588-92. doi: 10.2174/138161208783885326.
Understanding the interactions between protein receptor-ligand pairs is of great pharmaceutical interest for structure-based drug design. It has become apparent that identifying interesting ligand-receptor pairs by computational techniques can offer new insights into functional studies of uncharacterized proteins. More importantly, the matching protein families of ligands and their receptors make it possible more easily to identify the ligands of orphan receptors. Unfortunately, there are few literature reports of the problem of ligand-receptor pairs systematically. In this paper, we will focus on current silico approaches that have been applied for protein ligand-receptor pair prediction. More specifically examples of chemokine receptor-ligand pairs are provided to illustrate the successful application of computational methods for protein ligand-receptor pair research, in particular for current bottlenecks and future directions of this field are discussed finally.
理解蛋白质受体 - 配体对之间的相互作用对于基于结构的药物设计具有重大的药学意义。显然，通过计算技术识别有趣的配体 - 受体对能够为未表征蛋白质的功能研究提供新的见解。更重要的是，配体及其受体的匹配蛋白家族使得更容易识别孤儿受体的配体。不幸的是，关于配体 - 受体对问题的系统性文献报道很少。在本文中，我们将聚焦于目前已应用于蛋白质配体 - 受体对预测的计算机方法。更具体地，提供趋化因子受体 - 配体对的例子以说明计算方法在蛋白质配体 - 受体对研究中的成功应用，最后特别讨论了该领域当前的瓶颈和未来方向。
