Chapter 8 - Informatics and computational methods in natural product drug discovery

Abstract

Drug development relies largely on the identification and discovery of pharmacologically applicable drug compounds that can be useful in therapeutics. For centuries, natural products (NPS) have been in use for the treatment of many infectious diseases. But limitations concerning the screening and characterization of selective compounds led to the preferred utilization of small compounds over natural products by the pharmacological sector. In recent years, the productivity of drug discovery has increased many-fold because of advancements in the field of computational biology and cheminformatics. Technical progress concerning improvised analytical tools, sequenced genome information, and their encoded enzyme details addressed the challenges which opened the doorways to previously uncharacterized natural products. Many databases have been established in recent years to screen a large number of natural products, based on their bioactive components. The subcategories of natural products including phytochemicals, fungal metabolites, antibodies, and toxins extracted from living organisms form the library of natural products. Here, we explore the informatics and pharmacology associated tools that are currently available for the screening, identification, and organization of natural compounds, and how the novel compounds can be used for the development of therapeutic potential.