Research graph
References from CHEMICAL STRUCTURE IDENTIFICATION IN METABOLOMICS: COMPUTATIONAL MODELING OF EXPERIMENTAL FEATURES. Local targets link to admitted publications; unresolved targets remain external evidence.
10.4155/bio.11.155
10.4155/bio.11.155 · External reference
Current progress in computational metabolomics
10.1093/bib/bbm030 · 2007 · External reference
Systematic functional analysis of the yeast genome
10.1016/s0167-7799(98)01214-1 · 1998 · External reference
10.1093/nar/gkl923
10.1093/nar/gkl923 · External reference
10.1021/ac800548g
10.1021/ac800548g · External reference
Database searching for structural identification of metabolites in complex biofluids for mass spectrometry-based metabonomics
10.4155/bio.09.145 · 2009 · External reference
Development of Ecom(50) and Retention Index Models for Nontargeted Metabolomics: Identification of 1,3-Dicyclohexylurea in Human Serum by HPLC/Mass Spectrometry
10.1021/ci300092s · 2012 · External reference
MolFind: A Software Package Enabling HPLC/MS-Based Identification of Unknown Chemical Structures
10.1021/ac302048x · 2012 · External reference
10.1016/s1574-1400(08)00012-1
10.1016/s1574-1400(08)00012-1 · External reference
10.1021/ci3001277
10.1021/ci3001277 · External reference
Unresolved reference
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DrugBank 3.0: a comprehensive resource for “omics” research on drugs
10.1093/nar/gkq1126 · 2011 · External reference
Computational prediction of human metabolic pathways from the complete human genome
10.1186/gb-2004-6-1-r2 · 2005 · External reference
10.1097/01.ftd.0000179845.53213.39
10.1097/01.ftd.0000179845.53213.39 · External reference
10.1093/nar/28.1.27
10.1093/nar/28.1.27 · External reference
10.1016/j.pbi.2012.01.006
10.1016/j.pbi.2012.01.006 · External reference
Molecular similarity measures
10.1007/978-1-60761-839-3_2 · 2011 · External reference
A Structure-based Anatomy of the E.coli Metabolome
10.1016/j.jmb.2003.10.008 · 2003 · External reference
Statistical Investigation into the Structural Complementarity of Natural Products and Synthetic
10.1002/(sici)1521-3773(19990301)38:5<643::aid-anie643>3.0.co;2-g · 1999 · External reference
Scaffold Architecture and Pharmacophoric Properties of Natural Products and Trade Drugs: Application in the Design of Natural Product-Based Combinatorial Libraries
10.1021/cc000097l · 2001 · External reference
Charting biologically relevant chemical space: a structural classification of natural products (SCONP)
10.1073/pnas.0503647102 · 2005 · External reference
10.1016/j.cbpa.2004.04.011
10.1016/j.cbpa.2004.04.011 · External reference
Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness
10.1007/s11030-006-9054-0 · 2007 · External reference
10.1021/ci049714
10.1021/ci049714 · External reference
10.1023/a:1010933404324
10.1023/a:1010933404324 · 2001 · External reference
Understanding and classifying metabolite space and metabolite-likeness
10.1371/journal.pone.0028966 · 2011 · External reference
10.1021/ci100050t
10.1021/ci100050t · External reference
Reoptimization of MDL Keys for Use in Drug Discovery
2002 · External reference
10.1038/nbt1206-1565
10.1038/nbt1206-1565 · External reference
Combination of a naive Bayes classifier with consensus scoring improves enrichment of high-throughput docking results
10.1021/jm049970d · 2004 · External reference
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr
10.1007/s10822-009-9260-9 · 2009 · External reference
Unresolved reference
2000 · External reference
Unresolved reference
2012 · External reference
Small Molecule Subgraph Detector (SMSD) toolkit
10.1186/1758-2946-1-12 · 2009 · External reference
Unresolved reference
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Unresolved reference
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10.1007/978-1-4020-6291-9_4
10.1007/978-1-4020-6291-9_4 · 2007 · External reference
Reversed-Phase Solvent-Gradient HPLC Retention Indexes of Drugs
10.1093/jat/18.5.233 · 1994 · External reference
Prediction of HPLC retention index using artificial neural networks and IGroup E-state indices
10.1021/ci9000162 · 2009 · External reference
Use of Corrected Retention Indices Based on 1-Nitroalkane and Alkyl Arylketone Scales for HPLC Identification of Basic Drugs
10.1093/jat/12.6.325 · 1988 · External reference
Prediction of HPLC Retention Time Using Multiple Linear Regression: Using One and Two Descriptors
10.1081/jlc-120025413 · 2003 · External reference
Prediction of Chromatographic Retention Times for Aromatic Hydrocarbons
10.1021/ef0502305 · 2006 · External reference
CE50: quantifying collision induced dissociation energy for small molecule characterization and identification
10.1016/j.jasms.2009.06.002 · 2009 · External reference
Correlation of Ecom50 values between mass spectrometers: effect of collision cell radiofrequency voltage on calculated survival yield
10.1002/rcm.6353 · 2012 · External reference
10.1002/jms.1383
10.1002/jms.1383 · External reference
Ion mobility spectrometry: a review. Part 1
2004 · External reference
10.1021/ac0608772
10.1021/ac0608772 · External reference
10.1021/ac202625t
10.1021/ac202625t · External reference
10.1016/j.jasms.2007.09.017
10.1016/j.jasms.2007.09.017 · External reference
10.1021/ja9626751
10.1021/ja9626751 · External reference
10.1002/rcm.4742
10.1002/rcm.4742 · External reference
10.1002/rcm.5013
10.1002/rcm.5013 · External reference
10.1255/ejms.947
10.1255/ejms.947 · External reference
Isomer separation and gas-phase configurations of organoruthenium anticancer complexes: ion mobility mass spectrometry and modeling
10.1016/j.jasms.2009.02.016 · 2009 · External reference
10.1021/ac900672a
10.1021/ac900672a · External reference
10.1016/0009-2614(96)00941-4
10.1016/0009-2614(96)00941-4 · External reference
10.1021/jp961623v
10.1021/jp961623v · External reference
10.1007/s13361-012-0339-5
10.1007/s13361-012-0339-5 · External reference
Unimolecular decompositions of even-electron ions
10.1002/oms.1210150303 · 1980 · External reference
Unresolved reference
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Unresolved reference
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FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data
10.1002/rcm.3701 · 2008 · External reference
In silico fragmentation for computer assisted identification of metabolite mass spectra
10.1186/1471-2105-11-148 · 2010 · External reference
