Current status and prospects of computational resources for natural product dereplication: A review

Abstract

Research in natural products has always enhanced drug discovery by providing new and unique chemical compounds. However, recently, drug discovery from natural products is slowed down by the increasing chance of re-isolating known compounds. Rapid identification of previously isolated compounds in an automated manner, called dereplication, steers researchers toward novel findings, thereby reducing the time and effort for identifying new drug leads. Dereplication identifies compounds by comparing processed experimental data with those of known compounds, and so, diverse computational resources such as databases and tools to process and compare compound data are necessary. Automating the dereplication process through the integration of computational resources has always been an aspired goal of natural product researchers. To increase the utilization of current computational resources for natural products, we first provide an overview of the dereplication process, and then list useful resources, categorizing into databases, methods and software tools and further explaining them from a dereplication perspective. Finally, we discuss the current challenges to automating dereplication and proposed solutions.