Drug repurposing for obsessive-compulsive disorder using deep learning-based binding affinity prediction models.

IF 3.1 Q2 NEUROSCIENCES AIMS Neuroscience Pub Date : 2024-06-26 eCollection Date: 2024-01-01 DOI:10.3934/Neuroscience.2024013
Thomas Papikinos, Marios Krokidis, Aris Vrahatis, Panagiotis Vlamos, Themis P Exarchos
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Abstract

Obsessive-compulsive disorder (OCD) is a chronic psychiatric disease in which patients suffer from obsessions compelling them to engage in specific rituals as a temporary measure to alleviate stress. In this study, deep learning-based methods were used to build three models which predict the likelihood of a molecule interacting with three biological targets relevant to OCD, SERT, D2, and NMDA. Then, an ensemble model based on those models was created which underwent external validation on a large drug database using random sampling. Finally, case studies of molecules exhibiting high scores underwent bibliographic validation showcasing that good performance in the ensemble model can indicate connection with OCD pathophysiology, suggesting that it can be used to screen molecule databases for drug-repurposing purposes.

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利用基于深度学习的结合亲和力预测模型重新设计治疗强迫症的药物。
强迫症(OCD)是一种慢性精神疾病,患者因强迫症而不得不采取特定的仪式作为缓解压力的临时措施。在这项研究中,我们使用基于深度学习的方法建立了三个模型,用于预测分子与强迫症相关的三个生物靶标(SERT、D2 和 NMDA)发生相互作用的可能性。然后,在这些模型的基础上创建了一个集合模型,并使用随机抽样方法在大型药物数据库上进行了外部验证。最后,对高分分子的案例研究进行了文献验证,结果表明,在集合模型中表现良好的分子可以表明与强迫症病理生理学的联系,这表明该模型可用于筛选分子数据库,以达到药物再利用的目的。
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来源期刊
AIMS Neuroscience
AIMS Neuroscience NEUROSCIENCES-
CiteScore
4.20
自引率
0.00%
发文量
26
审稿时长
8 weeks
期刊介绍: AIMS Neuroscience is an international Open Access journal devoted to publishing peer-reviewed, high quality, original papers from all areas in the field of neuroscience. The primary focus is to provide a forum in which to expedite the speed with which theoretical neuroscience progresses toward generating testable hypotheses. In the presence of current and developing technology that offers unprecedented access to functions of the nervous system at all levels, the journal is designed to serve the role of providing the widest variety of the best theoretical views leading to suggested studies. Single blind peer review is provided for all articles and commentaries.
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