Metabolite identification and molecular fingerprint prediction through machine learning

Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules

(2010) Steffen Neumann et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

MassBank: a public repository for sharing mass spectral data for life sciences

(2010) Hisayuki Horai et al.   JOURNAL OF MASS SPECTROMETRY

Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data

(2009) Andreas Steffen et al.   Journal of Chemical Information and Modeling

On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm

(2009) Herbert Oberacher et al.   JOURNAL OF MASS SPECTROMETRY

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

KEPE—a motif frequently superimposed on sumoylation sites in metazoan chromatin proteins and transcription factors

(2008) Francesca Diella et al.   BIOINFORMATICS

Mass spectrometry for the identification of the discriminating signals from metabolomics: Current status and future trends

(2008) Erwan Werner et al.   JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES

FiD: a software forab initiostructural identification of product ions from tandem mass spectrometric data

(2008) Markus Heinonen et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY