Global AI Drug Discovery Center, School of Pharmaceutical Sciences, College of Pharmacy and Graduate, Ewha Womans University, Seoul 03760, Korea.
College of Pharmacy, Chung-Ang University, Seoul 06974, Korea.
Int J Mol Sci. 2021 Jun 2;22(11):6032. doi: 10.3390/ijms22116032.
The new advances in deep learning methods have influenced many aspects of scientific research, including the study of the protein system. The prediction of proteins' 3D structural components is now heavily dependent on machine learning techniques that interpret how protein sequences and their homology govern the inter-residue contacts and structural organization. Especially, methods employing deep neural networks have had a significant impact on recent CASP13 and CASP14 competition. Here, we explore the recent applications of deep learning methods in the protein structure prediction area. We also look at the potential opportunities for deep learning methods to identify unknown protein structures and functions to be discovered and help guide drug-target interactions. Although significant problems still need to be addressed, we expect these techniques in the near future to play crucial roles in protein structural bioinformatics as well as in drug discovery.
深度学习方法的新进展已经影响了科学研究的许多方面,包括蛋白质系统的研究。现在,预测蛋白质的 3D 结构组成部分在很大程度上依赖于机器学习技术,这些技术解释了蛋白质序列及其同源性如何控制残基间的相互作用和结构组织。特别是,使用深度神经网络的方法对最近的 CASP13 和 CASP14 竞赛产生了重大影响。在这里,我们探讨了深度学习方法在蛋白质结构预测领域的最新应用。我们还研究了深度学习方法识别未知蛋白质结构和功能的潜力,以帮助指导药物-靶标相互作用。尽管仍然需要解决重大问题,但我们预计这些技术在不久的将来将在蛋白质结构生物信息学以及药物发现中发挥关键作用。