Digital annealing optimization for natural product structure elucidation.

ABSTRACT: The digital annealer (DA) leverages its computational capabilities of up to 100 000 bits to address the complex nondeterministic polynomial-time (NP)-complete challenge inherent in elucidating complex structures of natural products. Conventional computational methods often face limitations with complex mixtures, as they struggle to manage the high dimensionality and intertwined relationships typical in natural products, resulting in inefficiencies and inaccuracies. This study reformulates the challenge into a Quadratic Unconstrained Binary Optimization framework, thereby harnessing the quantum-inspired computing power of the DA. Utilizing mass spectrometry data from three distinct herb species and various potential scaffolds, the DA proficiently locates optimal sidechain combinations that

SUBMITTER: Lee C 

PROVIDER: S-EPMC11570542 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature