Chemoinformatic Resources for Organometallic Drug Discovery  

作　　者：José L. Medina-Franco Yesenia Cruz-Lemus Yazmin Percastre-Cruz 

机构地区：[1]Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico

出　　处：《Computational Molecular Bioscience》2020年第1期1-11,共11页计算分子生物学（英文）

摘　　要：Medicinal Organometallic Chemistry keeps contributing to drug discovery efforts including the development of diagnostic compounds. Despite the limiting issues of metal-based molecules, e.g., such as toxicity, there are drugs approved for clinical use and several others are under clinical and pre-clinical development. Indeed, several research groups continue working on organometallic compounds with potential therapeutic applications. For arguably historical reasons, chemoinformatic methods in drug discovery have been applied thus far mostly to organic compounds. Typically, metal-based molecules are excluded from compound data sets for analysis. Indeed, most software and algorithms for drug discovery applications are focused and parametrized for organic molecules. However, considering the emerging field of material informatics, the objective of this Commentary we emphasize the need to develop cheminformatic applications to further develop metallodrugs. For instance, one of the starting points would be developing a compound database of organometallic molecules annotated with biological activity. It is concluded that chemoinformatic methods can boost the research area of Medicinal Organometallic Chemistry.Medicinal Organometallic Chemistry keeps contributing to drug discovery efforts including the development of diagnostic compounds. Despite the limiting issues of metal-based molecules, e.g., such as toxicity, there are drugs approved for clinical use and several others are under clinical and pre-clinical development. Indeed, several research groups continue working on organometallic compounds with potential therapeutic applications. For arguably historical reasons, chemoinformatic methods in drug discovery have been applied thus far mostly to organic compounds. Typically, metal-based molecules are excluded from compound data sets for analysis. Indeed, most software and algorithms for drug discovery applications are focused and parametrized for organic molecules. However, considering the emerging field of material informatics, the objective of this Commentary we emphasize the need to develop cheminformatic applications to further develop metallodrugs. For instance, one of the starting points would be developing a compound database of organometallic molecules annotated with biological activity. It is concluded that chemoinformatic methods can boost the research area of Medicinal Organometallic Chemistry.

关 键 词：CHEMINFORMATICS Chemical Space D-InoDB Drug Discovery MEDICINAL ORGANOMETALLIC CHEMISTRY MEDICINAL INORGANIC CHEMISTRY Metal-Based Compounds STRUCTURE-ACTIVITY Relationships 

分 类 号：O62[理学—有机化学]