Chemoinformatics in Natural Product Research

Natural products undisputedly continue to play a dominant role in drug discovery. The application of chemoinformatics tools has led to outstanding findings in natural product research. This chapter provides a detailed description of challenges scientists have to face when investigating natural product-related issues. Computational tools can be employed in natural product research to address a multitude of aspects. The chapter then provides case studies for common application fields, where in silico investigations have successfully been applied to complement and support experimental investigations. Multi-conformational molecular databases consisting of natural products can be explored to discover novel bioactive constituents for the target of interest. For this purpose, models representing a specific target are employed for screening the compound collection, and selected mapping virtual hits can be subjected to experimental investigations.