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Deep Learning to Generate in Silico Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples

Analytical chemistry (Washington), 2020-01, Vol.92 (2), p.1720-1729

2020

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ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

Analytical chemistry (Washington), 2019-04, Vol.91 (7), p.4346-4356

2019

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DEIMoS GUI: An Open-Source User Interface for a High-Dimensional Mass Spectrometry Data Processing Tool

Journal of chemical information and modeling, 2024-03, Vol.64 (5), p.1419-1424

2024

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Relative permeability for water and gas through fractures in cement

PloS one, 2019-01, Vol.14 (1), p.e0210741-e0210741

2019

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Quantum Chemistry Calculations for Metabolomics

Chemical reviews, 2021-05, Vol.121 (10), p.5633-5670

2021

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A Practical Guide to Metabolomics Software Development

Analytical chemistry (Washington), 2021-02, Vol.93 (4), p.1912-1923

2021

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Exploring the Impacts of Conformer Selection Methods on Ion Mobility Collision Cross Section Predictions

Analytical chemistry (Washington), 2021-03, Vol.93 (8), p.3830-3838

2021

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Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor

Journal of photochemistry and photobiology. B, Biology, 2018-12, Vol.189 (C), p.258-266

2018

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Application and assessment of deep learning for the generation of potential NMDA receptor antagonists

Physical chemistry chemical physics : PCCP, 2021-01, Vol.23 (2), p.1197-1214

2021

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DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data

Analytical chemistry (Washington), 2022-04, Vol.94 (16), p.6130-6138

2022

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Mass Spectrometry Adduct Calculator

Journal of chemical information and modeling, 2021-12, Vol.61 (12), p.5721-5725

2021

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An automated framework for NMR chemical shift calculations of small organic molecules

Journal of cheminformatics, 2018-10, Vol.10 (1), p.52-16, Article 52

2018

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Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential α2a Adrenoceptor Agonists

Journal of chemical information and modeling, 2021-01, Vol.61 (1), p.481-492

2021

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Who Is Metabolizing What? Discovering Novel Biomolecules in the Microbiome and the Organisms Who Make Them

Frontiers in cellular and infection microbiology, 2020-07, Vol.10, p.388-388

2020

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Improving network inference algorithms using resampling methods

BMC bioinformatics, 2018-10, Vol.19 (1), p.376-376, Article 376

2018

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Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.4052-4060

2019

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Quantum Chemistry Calculations for Metabolomics: Focus Review

Chemical reviews, 2021-05, Vol.121 (10), p.5633-5670

2021

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Correction: Nielson et al. Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics. Metabolites 2023, 13, 105

Metabolites, 2023-11, Vol.13 (11), p.1158

2023

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Water‐dispersible nanocolloids and higher temperatures promote the release of carbon from riparian soil

Vadose zone journal, 2020, Vol.19 (1), p.n/a

2020

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Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics

Metabolites, 2023-01, Vol.13 (1), p.105

2023

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In Silico Quantification of Intersubject Variability on Aerosol Deposition in the Oral Airway

Pharmaceutics, 2023-01, Vol.15 (1), p.160

2023

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Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus

Journal of natural products (Washington, D.C.), 2019-03, Vol.82 (3), p.440-448

2019

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Comparison of realistic and idealized breathing patterns in computational models of airflow and vapor dosimetry in the rodent upper respiratory tract

Inhalation toxicology, 2016-03, Vol.28 (4), p.192-202

2016

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In situ casting and imaging of the rat airway tree for accurate 3D reconstruction

Experimental lung research, 2013-08, Vol.39 (6), p.249-257

2013

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Predicting Common Buckthorn Distribution across Multiple Scales in New York State Using Maxent and Boosted Regression Tree Modelling

Colby, Sean

2022

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Deep Learning to Generate in Silico Chemical Property Libraries and Candidate Molecules for Small Molecule Identification in Complex Samples

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

DEIMoS GUI: An Open-Source User Interface for a High-Dimensional Mass Spectrometry Data Processing Tool

Relative permeability for water and gas through fractures in cement

Quantum Chemistry Calculations for Metabolomics

A Practical Guide to Metabolomics Software Development

Exploring the Impacts of Conformer Selection Methods on Ion Mobility Collision Cross Section Predictions

Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor

Application and assessment of deep learning for the generation of potential NMDA receptor antagonists

DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data

Mass Spectrometry Adduct Calculator

An automated framework for NMR chemical shift calculations of small organic molecules

Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential α2a Adrenoceptor Agonists

Who Is Metabolizing What? Discovering Novel Biomolecules in the Microbiome and the Organisms Who Make Them

Improving network inference algorithms using resampling methods

Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples

Quantum Chemistry Calculations for Metabolomics: Focus Review

Correction: Nielson et al. Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics. Metabolites 2023, 13, 105

Water‐dispersible nanocolloids and higher temperatures promote the release of carbon from riparian soil

Similarity Downselection: Finding the n Most Dissimilar Molecular Conformers for Reference-Free Metabolomics

In Silico Quantification of Intersubject Variability on Aerosol Deposition in the Oral Airway

Isolation of Tryptanthrin and Reassessment of Evidence for Its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus

Comparison of realistic and idealized breathing patterns in computational models of airflow and vapor dosimetry in the rodent upper respiratory tract

In situ casting and imaging of the rat airway tree for accurate 3D reconstruction

Predicting Common Buckthorn Distribution across Multiple Scales in New York State Using Maxent and Boosted Regression Tree Modelling

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