ABSTRACT
This chapter focuses on computational approaches for the analysis of natural product collections and for comparison to synthetic molecules. Despite the introduction of high-throughput technologies in pharmaceutical research, the importance of molecules isolated from natural products as a major drug source is undisputed. The product-based design strategy is the major focal point of computational studies using natural products. The increasing availability of pure natural product collections is expected to generate further interest in computational analysis. A conceptually different approach derived from computational studies is the design of libraries that combine natural and synthetic molecules. Through computational screening of synthetic compound libraries, the aim was to identify compounds with similar activity to the known antagonist and also those that were more synthetically accessible. Computational design strategies that combine natural and synthetic molecules provide another opportunity for the generation of natural product-based libraries.
