Mapping Chemical Diversity: Descriptor-Guided Clustering of Natural Products in the COCONUT Database (opens in new tab)

Natural products represent a major source of bioactive compounds for drug discovery, yet their exploration remains challenging due to extensive structural complexity and scaffold diversity. Using the COCONUT database, we developed a cluster-oriented framework to systematically map and characterize the natural product chemical space through feature engineering, molecular clustering, and representative-based analysis. Descriptor selection identified a greedy maximum coverage strategy with a 0.3...