CSCCP

CSCCP identifies chemical structures within natural product mixtures to enable structural elucidation from mass spectrometry data for drug discovery.

Key Features:

• Iterative Dynamic Programming Algorithm: An iterative dynamic programming (DP) algorithm tailored to the NP-complete problem of chemical structure identification in mixtures and to the conversion of floating-point molecular weights into integers for precise mass spectrometry analysis.
• Polynomial Time Performance: Achieves polynomial time efficiency on average cases, avoiding the exponential performance degradation typical of traditional DP approaches as mass spectrometry precision increases.
• Database Utilization (243,130 natural products): A database of 243,130 natural products used to extend scaffold lists and generate weighted side chain lists for expanded structural search space.

Scientific Applications:

• Drug Discovery: Accelerates structural elucidation of natural product mixtures to facilitate identification of candidate molecules for drug development.
• Natural Product Chemistry: Supports identification and characterization of complex molecular structures within natural mixtures.
• Structural Elucidation from Mass Spectrometry: Improves precise matching of spectral data to candidate structures through integer-conversion of molecular weights and expanded scaffold-side chain searches.

Methodology:

The approach formulates structure identification in mixtures as a computational problem, extends known scaffolds using a weighted list of side chains derived from analysis of 243,130 natural products, and applies an iterative DP algorithm to navigate the expanded scaffold space to pinpoint exact chemical structures.