{"title":"Molecular Generation for CNS Drug Discovery and Design.","authors":"Shengneng Chen, Ding Luo, Weiwei Xue","doi":"10.1021/acschemneuro.5c00095","DOIUrl":null,"url":null,"abstract":"<p><p>Computational drug design is a rapidly evolving field, especially the latest breakthroughs in generative artificial intelligence (GenAI) to create new compounds. However, the potential of GenAI to address the challenges in designing central nervous system (CNS) drugs that can effectively cross the blood-brain barrier (BBB) and engage their targets remains largely unexplored. The integration of GenAI techniques with experimental data sets and advanced evaluation metrics provides a unique opportunity to enhance CNS drug discovery. In this viewpoint, we will introduce the definition of CNS drug-like properties and data resources in CNS drug discovery, highlighting the need to train specialized GenAI models aimed at designing novel CNS drug candidates by efficiently exploring the CNS drug-like space.</p>","PeriodicalId":13,"journal":{"name":"ACS Chemical Neuroscience","volume":" ","pages":""},"PeriodicalIF":4.1000,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Chemical Neuroscience","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1021/acschemneuro.5c00095","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Computational drug design is a rapidly evolving field, especially the latest breakthroughs in generative artificial intelligence (GenAI) to create new compounds. However, the potential of GenAI to address the challenges in designing central nervous system (CNS) drugs that can effectively cross the blood-brain barrier (BBB) and engage their targets remains largely unexplored. The integration of GenAI techniques with experimental data sets and advanced evaluation metrics provides a unique opportunity to enhance CNS drug discovery. In this viewpoint, we will introduce the definition of CNS drug-like properties and data resources in CNS drug discovery, highlighting the need to train specialized GenAI models aimed at designing novel CNS drug candidates by efficiently exploring the CNS drug-like space.
期刊介绍：
ACS Chemical Neuroscience publishes high-quality research articles and reviews that showcase chemical, quantitative biological, biophysical and bioengineering approaches to the understanding of the nervous system and to the development of new treatments for neurological disorders. Research in the journal focuses on aspects of chemical neurobiology and bio-neurochemistry such as the following:
Neurotransmitters and receptors
Neuropharmaceuticals and therapeutics
Neural development—Plasticity, and degeneration
Chemical, physical, and computational methods in neuroscience
Neuronal diseases—basis, detection, and treatment
Mechanism of aging, learning, memory and behavior
Pain and sensory processing
Neurotoxins
Neuroscience-inspired bioengineering
Development of methods in chemical neurobiology
Neuroimaging agents and technologies
Animal models for central nervous system diseases
Behavioral research
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