在药物研发领域，准确预测小分子配体与蛋白质的结合亲和力及其功能效应成为关键要素。莫纳什大学和格里菲斯大学研究团队打破传统束缚，研发出全新的物理化学约束图神经网络——PSICHIC。这一技术突破，为药物研发领域带来革命性的进展。
PSICHIC框架可直接从序列数据解码蛋白质-配体相互作用指纹，无需依赖高分辨率的蛋白质结构。这在很大程度上提高了预测的准确性，并使得功能效应的预测成为可能。在相同的蛋白质-配体对上进行训练后，PSICHIC展现出强大的性能，其结合亲和力预测与领先的基于结构的方法相媲美，甚至更胜一筹。
此外，PSICHIC的可解释性指纹识别了参与相互作用的蛋白质残基和配体原子，揭示了蛋白质-配体相互作用的选择性决定因素。这一特点不仅让研究人员更加深入了解药物作用的机理，还为药物的研发过程提供了更明确的方向。
该研究成果无疑将为药物研发领域带来深远的影响，不仅提高了研发效率，更降低了研发成本。未来，随着技术的不断进步，期待PSICHIC等创新技术能为更多患者带来福音。
英语如下：
News Title: “PSICHIC Neural Network: A New Breakthrough in Predicting Protein-Ligand Interaction Mechanisms with Unstructured Data”
Keywords: News
News Content:
Title: Innovative Technology Breakthrough: Physical Chemistry Constraints Neural Network Assists in Predicting Protein-Ligand Interaction in Drug Development
In the field of drug development, accurately predicting the binding affinity and functional effects of small molecule ligands with proteins has become a critical element. The research team from Monash University and Griffith University has broken traditional constraints and developed a new physicochemical constraint graph neural network, named PSICHIC. This technological breakthrough has brought revolutionary progress to the field of drug development.
The PSICHIC framework can directly decode protein-ligand interaction fingerprints from sequence data without relying on high-resolution protein structures. This has greatly improved prediction accuracy and made functional effect predictions possible. After training on the same protein-ligand pairs, PSICHIC demonstrates powerful performance, with binding affinity predictions that are comparable to or even superior to leading structure-based methods.
In addition, the interpretable fingerprint of PSICHIC identifies the protein residues and ligand atoms involved in the interaction, revealing the selective determinants of protein-ligand interactions. This feature not only allows researchers to gain a deeper understanding of the mechanism of drug action but also provides a clearer direction for drug development processes.
This research achievement will undoubtedly have a profound impact on the field of drug development, not only improving research efficiency but also reducing research costs. Looking forward to the future, with the continuous progress of technology, we expect innovative technologies such as PSICHIC to bring blessings to more patients.
【来源】https://www.jiqizhixin.com/articles/2024-06-28-3
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