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Topological Polar Surface Area Defines Substrate Transport by Multidrug Resistance Associated Protein 1 (MRP1/ABCC1)
Janaina Fernandes et al.
JOURNAL OF MEDICINAL CHEMISTRY (2009)
A brief history of mass spectrometry
Jennifer Griffiths
ANALYTICAL CHEMISTRY (2008)
Chemical substructures that enrich for biological activity
Justin Klekota et al.
BIOINFORMATICS (2008)
Clustering millions of tandem mass spectra
Ari M. Frank et al.
JOURNAL OF PROTEOME RESEARCH (2008)
Towards a universal product ion mass spectral library - reproducibility of product ion spectra across eleven different mass spectrometers
Chris Hopley et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2008)
FiD:: a software for ab initio structural identification of product ions from tandem mass spectrometric data
Markus Heinonen et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2008)
Proposed minimum reporting standards for chemical analysis
Lloyd W. Sumner et al.
METABOLOMICS (2007)
DFTB+, a sparse matrix-based implementation of the DFTB method
B. Aradi et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
QSRR: Quantitative Structure-(Chromatographic) retention relationships
Roman Kaliszan
CHEMICAL REVIEWS (2007)
LIPID MAPS online tools for lipid research
Eoin Fahy et al.
NUCLEIC ACIDS RESEARCH (2007)
METLIN - A metabolite mass spectral database
CA Smith et al.
THERAPEUTIC DRUG MONITORING (2005)
Sensitivity enhancement in liquid chromatography/atmospheric pressure ionization mass spectrometry using derivatization and mobile phase additives
SM Gao et al.
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES (2005)
A comprehensive classification system for lipids
E Fahy et al.
JOURNAL OF LIPID RESEARCH (2005)
LC-MS/MS systematic toxicological analysis: Comparison of MS/MS spectra obtained with different instruments and settings
R Jansen et al.
CLINICAL BIOCHEMISTRY (2005)
New strategy of mass spectrum simulation based on reduced and concentrated knowledge databases
BT Fan et al.
SPECTROSCOPY LETTERS (2005)
Finding scientific topics
TL Griffiths et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
The McLafferty rearrangement: A personal recollection
NMM Nibbering
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY (2004)
Reproducible product-ion tandem mass spectra on various liquid chromatography/mass spectrometry instruments for the development of spectral libraries
AWT Bristow et al.
RAPID COMMUNICATIONS IN MASS SPECTROMETRY (2004)
MASSIS: a mass spectrum simulation system. 1. Principle and method
HF Chen et al.
EUROPEAN JOURNAL OF MASS SPECTROMETRY (2003)
Update of the AIM2000-program for atoms in molecules
F Biegler-König et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Reoptimization of MDL keys for use in drug discovery
JL Durant et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
Distributed structure-searchable toxicity (DSSTox) public database network: a proposal
AM Richard et al.
MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS (2002)
Validation of the phenylalanine/tyrosine ratio determined by tandem mass spectrometry: Sensitive newborn screening for phenylketonuria
U Ceglarek et al.
CLINICAL CHEMISTRY AND LABORATORY MEDICINE (2002)
Predicting primary mass spectrometric cleavages:: a 'quasi-Koopmans' ab initio approach
I Mayer et al.
CHEMICAL PHYSICS LETTERS (2001)
MassKinetics:: a theoretical model of mass spectra incorporating physical processes, reaction kinetics and mathematical descriptions
L Drahos et al.
JOURNAL OF MASS SPECTROMETRY (2001)
Systematic study of the parameters determining stockholder charges
B Rousseau et al.
CHEMICAL PHYSICS LETTERS (2000)
Orthogonalization corrections for semiempirical methods
W Weber et al.
THEORETICAL CHEMISTRY ACCOUNTS (2000)
KEGG: Kyoto Encyclopedia of Genes and Genomes
M Kanehisa et al.
NUCLEIC ACIDS RESEARCH (2000)