Natural products (NP) are enourmous, still largely unexplored resource of molecules with potentially therapeutic properties. More than 90 % of Earth species live in the marine environments, providing
vast structural diversity and bioactivity potential of NPs associated with marine organisms . By investigating these organisms new compounds with applications in agriculture, medicine and various biotechnological processes
may be discovered. While plants and terrestrial microorganisms have been more explored for new chemical entities so far, the increasing number of new drug candidates and drugs from marine organisms is showing that this resource will be o f major interest in the future. Computational approaches offer a scalable, early approach for evaluating of
bioactivity potential of large chemical space of natural products. We provide here a large scale, qualitative breakdown of properties of small molecules ( less than 800 Da) stemming from different organisms and compare them against current drugs and nutraceuticals. We used COCONUT [1] (natural products) and DrugBank [2] (drugs and nutraceuticals) as sources of compounds, PASS software [3] to provide bioactivity estimates and Classyfire WEB service [4] to structuraly classify compounds.
Table 1. depicts major structure-bioactivity profiles of compounds from different origins, with their rough druglikenes assessment. Using more rigorous computational (AI, machine learning based ) approaches we are working to provide deeper structural-biaoctivity assessment of the compounds originating in marine organisms.