An efficient computer-aided structural elucidation strategy for mixtures using an iterative dynamic programming algorithm.

ABSTRACT: The identification of chemical structures in natural product mixtures is an important task in drug discovery but is still a challenging problem, as structural elucidation is a time-consuming process and is limited by the available mass spectra of known natural products. Computer-aided structure elucidation (CASE) strategies seek to automatically propose a list of possible chemical structures in mixtures by utilizing chromatographic and spectroscopic methods. However, current CASE tools still cannot automatically solve structures for experienced natural product chemists. Here, we formulated the structural elucidation of natural products in a mixture as a computational problem by extending a list of scaffolds using a weighted side chain list after analyzing a collection of 243,130 natural pr

SUBMITTER: Su BH 

PROVIDER: S-EPMC5688056 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature