The chemical universe database (GDB) enumerates all the possible molecules following simple rules of chemical stability and synthetic feasibility. So far, we have reported three chemical universe databases GDB-11 (26.4M compounds), GDB-13 (~1B compounds) and GDB-17 (166B compounds) containing all the possible molecules up to 11, 13, and 17 heavy atom counts respectively. Chemical space in the GDB databases is enormous, providing a valuable reservoir to discover novel analogs of small drug like, natural products, or fragrance like molecules. Considering the size of the GDBs, we have developed a series of cheminformatics tools (www.gdb.unibe.ch) specially tailored to enable fast virtual screening and visualization of chemical space, such as WebMolCS (Figure 1). In my presentation, I will present how one can search for the analogs of natural products in the GDBs, visualize these analogs in 3D chemical space, and assign the targets to selected natural product analogs using a ligand-based target prediction method.

Exploring natural product analogs in chemical universe databases

256th National Meeting (2018)

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