近日，莫纳什大学（Monash University）和格里菲斯大学（Griffith University）的研究人员在药物研发领域取得重大突破，开发出一种名为PSICHIC的新型物理化学图形神经网络框架。该框架可从序列数据直接解码相互作用指纹，实现了蛋白质-配体相互作用的精准预测。
据悉，该技术在药物研发中具有关键作用。研究人员表示，确定小分子配体对蛋白质的结合亲和力和功能效应是药物研发的核心环节。然而，在没有高分辨率的蛋白质结构的情况下，传统的计算方法往往会失去准确性，无法准确预测功能效应。而PSICHIC框架的出现，解决了这一难题。
PSICHIC结合物理化学约束，可从不完整的序列数据中预测蛋白质-配体的相互作用特性。其独特的指纹识别技术，不仅实现了最先进的预测准确性，还可揭示蛋白质-配体相互作用的选择性决定因素。研究结果显示，PSICHIC在结合亲和力预测方面与领先的基于结构的方法性能相当，甚至有所超越。
这一重要研究成果将极大促进药物研发领域的进步，有助于科学家们更深入地理解蛋白质-配体相互作用机制，为新药研发提供强有力的支持。未来，PSICHIC有望在药物设计、疾病治疗等领域发挥重要作用。
英语如下：
News Title: PSICHIC Unveils Protein-Ligand Interaction Secrets: Precision Prediction of Drug Interaction without Structural Information
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News Content:
Breakthrough! New AI Framework PSICHIC Achieves Precision Prediction of Protein-Ligand Interaction
Recently, researchers from Monash University and Griffith University have made significant breakthroughs in drug development with the development of a new physicochemical graph neural network framework named PSICHIC. This framework directly decodes interaction fingerprints from sequence data, achieving precise prediction of protein-ligand interactions.
This technology is known to play a crucial role in drug development. Researchers indicate that determining the binding affinity and functional effects of small molecule ligands to proteins is a core step in drug development. However, traditional computational methods often lose accuracy and fail to predict functional effects accurately without high-resolution protein structures. The emergence of the PSICHIC framework has solved this problem.
Combining physicochemical constraints, PSICHIC can predict protein-ligand interaction characteristics from incomplete sequence data. Its unique fingerprint identification technology not only achieves the most advanced prediction accuracy but also reveals the selective determinants of protein-ligand interactions. The results show that PSICHIC is comparable or even superior to leading structural methods in predicting binding affinity.
This significant research achievement will greatly promote the progress of the drug development field, helping scientists understand the mechanism of protein-ligand interactions more deeply and providing strong support for new drug development. In the future, PSICHIC is expected to play an important role in drug design, disease treatment, and other fields.
【来源】https://www.jiqizhixin.com/articles/2024-07-04-6
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