Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence
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February 2014 |
Proposed minimum reporting standards for chemical analysis: Chemical Analysis Working Group (CAWG) Metabolomics Standards Initiative (MSI)
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September 2007 |
Getting the right answers: understanding metabolomics challenges
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October 2014 |
Functional versus chemical diversity: is biodiversity important for drug discovery?
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May 2002 |
Metabolomics – the link between genotypes and phenotypes
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January 2002 |
ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
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February 2019 |
Ion Mobility Derived Collision Cross Sections to Support Metabolomics Applications
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March 2014 |
An automated framework for NMR chemical shift calculations of small organic molecules
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October 2018 |
Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry
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October 2016 |
LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility–Mass Spectrometry-Based Lipidomics
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August 2017 |
CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
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June 2014 |
Computational mass spectrometry for small-molecule fragmentation
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January 2014 |
Liquid-chromatography retention order prediction for metabolite identification
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September 2018 |
UPLC–MS retention time prediction: a machine learning approach to metabolite identification in untargeted profiling
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November 2015 |
Inverse molecular design using machine learning: Generative models for matter engineering
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July 2018 |
Advances and challenges in deep generative models for de novo molecule generation
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October 2018 |
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
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December 2017 |
Application of Generative Autoencoder in De Novo Molecular Design
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December 2017 |
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
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January 2018 |
Generative Recurrent Networks for De Novo Drug Design
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November 2017 |
The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology
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December 2016 |
druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico
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May 2017 |
Conditional Molecular Design with Deep Generative Models
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July 2018 |
Deep-learning-based inverse design model for intelligent discovery of organic molecules
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December 2018 |
Molecular generative model based on conditional variational autoencoder for de novo molecular design
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July 2018 |
De Novo Design of Bioactive Small Molecules by Artificial Intelligence
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January 2018 |
Molecular de-novo design through deep reinforcement learning
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September 2017 |
Deep reinforcement learning for de novo drug design
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July 2018 |
Reinforced Adversarial Neural Computer for de Novo Molecular Design
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May 2018 |
De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping
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October 2018 |
Exploring differential evolution for inverse QSAR analysis
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January 2017 |
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
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April 2009 |
De Novo Design at the Edge of Chaos: Miniperspective
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February 2016 |
Structural Elucidation of cis / trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry
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March 2017 |
Elucidation of Drug Metabolite Structural Isomers Using Molecular Modeling Coupled with Ion Mobility Mass Spectrometry
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January 2016 |
Untargeted Molecular Discovery in Primary Metabolism: Collision Cross Section as a Molecular Descriptor in Ion Mobility-Mass Spectrometry
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November 2018 |
Increasing Compound Identification Rates in Untargeted Lipidomics Research with Liquid Chromatography Drift Time–Ion Mobility Mass Spectrometry
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August 2018 |
Ion mobility conformational lipid atlas for high confidence lipidomics
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February 2019 |
Greatly Increasing Trapped Ion Populations for Mobility Separations Using Traveling Waves in Structures for Lossless Ion Manipulations
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September 2016 |
Ultra-High Resolution Ion Mobility Separations Utilizing Traveling Waves in a 13 m Serpentine Path Length Structures for Lossless Ion Manipulations Module
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August 2016 |
Squeezing of Ion Populations and Peaks in Traveling Wave Ion Mobility Separations and Structures for Lossless Ion Manipulations Using Compression Ratio Ion Mobility Programming
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November 2016 |
Characterization of Traveling Wave Ion Mobility Separations in Structures for Lossless Ion Manipulations
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October 2015 |
Ion Elevators and Escalators in Multilevel Structures for Lossless Ion Manipulations
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January 2017 |
New frontiers for mass spectrometry based upon structures for lossless ion manipulations
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January 2017 |
Mass spectral databases for LC/MS- and GC/MS-based metabolomics: State of the field and future prospects
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April 2016 |
Adding a new separation dimension to MS and LC-MS: What is the utility of ion mobility spectrometry?
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November 2017 |
Searching molecular structure databases using tandem MS data: are we there yet?
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February 2017 |
In silico fragmentation for computer assisted identification of metabolite mass spectra
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March 2010 |
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification
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June 2014 |
From the computer to the laboratory: materials discovery and design using first-principles calculations
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May 2012 |
Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry
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March 2018 |
PubChem Substance and Compound databases
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September 2015 |
HMDB 4.0: the human metabolome database for 2018
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November 2017 |
Use of Natural Products as Chemical Library for Drug Discovery and Network Pharmacology
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April 2013 |
Distributed structure-searchable toxicity (DSSTox) public database network: a proposal
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January 2002 |
Contaminant screening of wastewater with HPLC-IM-qTOF-MS and LC+LC-IM-qTOF-MS using a CCS database
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August 2016 |
Intrinsic Size Parameters for Val, Ile, Leu, Gln, Thr, Phe, and Trp Residues from Ion Mobility Measurements of Polyamino Acid Ions
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October 1999 |
Three-Dimensional Ion Mobility/TOFMS Analysis of Electrosprayed Biomolecules
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June 1998 |
Conformational Ordering of Biomolecules in the Gas Phase: Nitrogen Collision Cross Sections Measured on a Prototype High Resolution Drift Tube Ion Mobility-Mass Spectrometer
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February 2014 |
Salt Bridge Structures in the Absence of Solvent? The Case for the Oligoglycines
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May 1998 |
Evaluation of Collision Cross Section Calibrants for Structural Analysis of Lipids by Traveling Wave Ion Mobility-Mass Spectrometry
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July 2016 |
ESI/Ion Trap/Ion Mobility/Time-of-Flight Mass Spectrometry for Rapid and Sensitive Analysis of Biomolecular Mixtures
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January 1999 |
On Information and Sufficiency
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March 1951 |
Probabilistic Interpretation of Feedforward Classification Network Outputs, with Relationships to Statistical Pattern Recognition
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January 1990 |
A Tutorial on the Cross-Entropy Method
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February 2005 |
Speech understanding systems
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December 1977 |
LIII. On lines and planes of closest fit to systems of points in space
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November 1901 |
Finding Structure with Randomness: Probabilistic Algorithms for Constructing Approximate Matrix Decompositions
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January 2011 |
A randomized algorithm for the decomposition of matrices
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January 2011 |
Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA
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December 2017 |
EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings
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December 2018 |
Development of a new ion mobility time-of-flight mass spectrometer
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February 2015 |
Sequential extraction protocol for organic matter from soils and sediments using high resolution mass spectrometry
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June 2017 |
Advanced Solvent Based Methods for Molecular Characterization of Soil Organic Matter by High-Resolution Mass Spectrometry
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April 2015 |
21 Tesla Fourier Transform Ion Cyclotron Resonance Mass Spectrometer Greatly Expands Mass Spectrometry Toolbox
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October 2016 |
Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS
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February 2019 |
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
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November 2016 |