3DMolMS: prediction of tandem mass spectra from 3D molecular conformations.

ABSTRACT:

Motivation

Tandem mass spectrometry is an essential technology for characterizing chemical compounds at high sensitivity and throughput, and is commonly adopted in many fields. However, computational methods for automated compound identification from their MS/MS spectra are still limited, especially for novel compounds that have not been previously characterized. In recent years, in silico methods were proposed to predict the MS/MS spectra of compounds, which can then be used to expand the reference spectral libraries for compound identification. However, these methods did not consider the compounds' 3D conformations, and thus neglected critical structural information.

Results

We present the 3D Molecular Network for Mass Spectra Prediction (3DMolMS), a deep neural network mo

SUBMITTER: Hong Y 

PROVIDER: S-EPMC10281859 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature