多目标计算机辅助方法在中枢神经系统药物分子设计中的应用

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.

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