UC San Diego

Most of new chemical entities introduced as antibacterials over the last decades are derivated from natural products produced by living organisms. Some of the most effective antibiotics are peptidic natural products. The traditional process of natural products discovery is to elucidate strcuture of the compound of interest by chemical assays such as Nuclear Magnetic Resonance. This process is long, laborious, and requires large amounts of highly purified material. Recent advances in mass spectrometry has enabled natural product discovery from picograms of material. In this thesis we propose various computational techniques to aid natural product discovery by computational mass spectrometry