Department of Mathematics and Natural Sciences, Institute of Pharmaceutical and Medicinal Chemistry, Heinrich-Heine University Düsseldorf, Germany.
J Biotechnol. 2012 Jun 15;159(3):123-34. doi: 10.1016/j.jbiotec.2011.12.005. Epub 2011 Dec 14.
Protein binding sites are the places where molecular interactions occur. Thus, the analysis of protein binding sites is of crucial importance to understand the biological processes proteins are involved in. Herein, we focus on the computational analysis of protein binding sites and present structure-based methods that enable function prediction for orphan proteins and prediction of target druggability. We present the general ideas behind these methods, with a special emphasis on the scopes and limitations of these methods and their validation. Additionally, we present some successful applications of computational binding site analysis to emphasize the practical importance of these methods for biotechnology/bioeconomy and drug discovery.
蛋白质结合位点是分子相互作用发生的地方。因此，分析蛋白质结合位点对于理解蛋白质参与的生物过程至关重要。在此，我们专注于蛋白质结合位点的计算分析，并介绍基于结构的方法，这些方法可用于预测孤儿蛋白的功能和预测靶标药物的可及性。我们介绍了这些方法的基本思想，特别强调了这些方法的范围和局限性及其验证。此外，我们还介绍了计算结合位点分析的一些成功应用，以强调这些方法对于生物技术/生物经济和药物发现的实际重要性。
