摘要
中枢神经系统疾病药物的发现在临床试验中面临着高消耗率。神经疾病的性质极其复杂,通常与多种药物靶点有关。多靶向配体(MTDL)的概念被广泛应用于癌症药物的发现,可能是治疗中枢神经系统疾病的一个有前景的解决方案。开发了一种特殊的生物信息学方法,可以帮助药物学家对MTDL进行鉴定和结构优化。在本文中,我们分析了多目标方法在中枢神经系统药物发现定量构效关系(mt-qsar)中的发展现状;描述了多目标方法在分子模型(可以称为mt-mm)中的应用,以及多目标方法在生物信息学中的前景。与阿尔茨海默病有关。
关键词: 多目标,MTDL,阿尔茨海默病,分子模型,QSAR,化学信息学,生物信息学
Current Medicinal Chemistry
Title:Applications of Multi-Target Computer-Aided Methodologies in Molecular Design of CNS Drugs
Volume: 25 Issue: 39
关键词: 多目标,MTDL,阿尔茨海默病,分子模型,QSAR,化学信息学,生物信息学
摘要: The discovery of drugs for diseases of the central nervous system (CNS) faces high attrition rates in clinical trials. Neural diseases are extremely complex in nature and typically associated with multiple drug targets. A conception of multi-target directed ligands (MTDL), widely applied to the discovery of cancer pharmaceuticals, may be a perspective solution for CNS diseases. Special bioinformatics approaches have been developed which can assist the medicinal chemists in identification and structural optimization of MTDL. In this review, we analyze the current status of the development of multitarget approaches in quantitative structure-activity relationships (mt-QSAR) for CNS drug discovery; and describes applications of multi-target approaches in molecular modelling (which can be called mt-MM), as well as perspectives for multi-target approaches in bioinformatics in relation to Alzheimer’s disease.
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Cite this article as:
Applications of Multi-Target Computer-Aided Methodologies in Molecular Design of CNS Drugs, Current Medicinal Chemistry 2018; 25 (39) . https://dx.doi.org/10.2174/0929867324666170920154111
DOI https://dx.doi.org/10.2174/0929867324666170920154111 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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