Starting from penicillin, Natural Products have an exceptional track record in pharmacology: many antibiotics, antiviral and antitumor agents, immunosuppressors, and toxins are Natural Products. The recent discovery of teixobactin (the beginning of 2015) brought Natural Products back in the center of attention after a long period of a recession in antibiotic discovery efforts. The launch of the Global Natural Products Social (GNPS) Molecular Networking project also in 2015 combined together more than a billion mass spectra of natural products generated in over a hundred laboratories around the globe. While these spectra definitely contain new Natural Products including extremely useful from a medical point of view, revealing of them remains a challenging computational problem. Natural Products often contain non-standard amino acids and complex modifications greatly complicating their discovery.
Center for Algorithmic Biotechnology in collaboration with Center for Computational Mass Spectrometry at UCSD and Mohimani Lab at Carnegie Mellon University are working on software for cyclic and more complex peptide sequencing and dereplication that was successfully used in many collaborative projects.