Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modeling Laboratory, Faculty of Pharmacy, Medical University of Lublin, Lublin, Poland.
Methods Mol Biol. 2024;2780:15-26. doi: 10.1007/978-1-0716-3985-6_2.
Protein-protein docking is considered one of the most important techniques supporting experimental proteomics. Recent developments in the field of computer science helped to improve this computational technique so that it better handles the complexity of protein nature. Sampling algorithms are responsible for the generation of numerous protein-protein ensembles. Unfortunately, a primary docking output comprises a set of both near-native poses and decoys. Application of the efficient scoring function helps to differentiate poses with the most favorable properties from those that are very unlikely to represent a natural state of the complex. This chapter explains the importance of sampling and scoring in the process of protein-protein docking. Moreover, it summarizes advances in the field.
蛋白质-蛋白质对接被认为是支持实验蛋白质组学的最重要技术之一。计算机科学领域的最新发展有助于改进这种计算技术，使其能够更好地处理蛋白质性质的复杂性。采样算法负责生成大量的蛋白质-蛋白质组合。不幸的是，主要对接输出包括一组近天然构象和诱饵。高效评分函数的应用有助于将具有最有利性质的构象与那些极不可能代表复合物自然状态的构象区分开来。本章解释了采样和评分在蛋白质-蛋白质对接过程中的重要性。此外，它总结了该领域的进展。
