Works (11)

Updated: July 15th, 2023 21:19

2022 journal article

Confidence bands and hypothesis tests for hit enrichment curves

JOURNAL OF CHEMINFORMATICS, 14(1).

By: J. Ash n & J. Hughes-Oliver n

author keywords: Virtual screening; Enrichment factor; Lift curve; Early enrichment; Ranking algorithm; Empirical process
Source: Web Of Science
Added: August 8, 2022

2021 journal article

Race and smoking status associated with paclitaxel drug response in patient-derived lymphoblastoid cell lines

PHARMACOGENETICS AND GENOMICS, 31(2), 48–52.

By: F. Akhtari n, T. Havener*, D. Hertz*, J. Ash n, A. Larson n, L. Carey*, H. McLeod*, A. Motsinger-Reif*

author keywords: dose-response; lymphoblastoid cell lines; paclitaxel; patient-derived cell lines; pharmacogenomics; smoking
MeSH headings : Breast Neoplasms / drug therapy; Breast Neoplasms / genetics; Breast Neoplasms / pathology; Cell Line, Tumor; Cell Survival / drug effects; Dose-Response Relationship, Drug; Drug Resistance, Neoplasm / genetics; Female; Humans; Middle Aged; Paclitaxel / adverse effects; Paclitaxel / pharmacology; Pharmacogenetics; Racial Groups / genetics; Smoking / adverse effects; Smoking / genetics
Source: Web Of Science
Added: May 10, 2021

2020 journal article

Structural-based connectivity and omic phenotype evaluations (SCOPE): a cheminformatics toolbox for investigating lipidomic changes in complex systems

ANALYST, 145(22), 7197–7209.

By: M. Odenkirk n, P. Zin n, J. Ash n, D. Reif n, D. Fourches n & E. Baker n

co-author countries: Japan 🇯🇵
MeSH headings : Cheminformatics; Lipidomics; Lipids; Mass Spectrometry; Phenotype
Sources: Web Of Science, ORCID
Added: November 24, 2020

2020 journal article

Unveiling molecular signatures of preeclampsia and gestational diabetes mellitus with multi-omics and innovative cheminformatics visualization tools

MOLECULAR OMICS, 16(6).

By: M. Odenkirk n, K. Stratton*, M. Gritsenko*, L. Bramer*, B. Webb-Robertson*, K. Bloodsworth*, K. Weitz*, A. Lipton* ...

co-author countries: Japan 🇯🇵
MeSH headings : Case-Control Studies; Diabetes, Gestational / genetics; Female; Genomics; Humans; Lipidomics; Metabolic Networks and Pathways; Pre-Eclampsia / genetics; Pregnancy
Sources: Web Of Science, ORCID
Added: January 4, 2021

2019 review

4D-quantitative structure-activity relationship modeling: making a comeback

[Review of ]. EXPERT OPINION ON DRUG DISCOVERY, 14(12), 1227–1235.

By: D. Fourches n & J. Ash n

author keywords: 4D descriptors; cheminformatics; QSAR; molecular dynamics
MeSH headings : Drug Design; Drug Discovery / methods; Humans; Ligands; Models, Molecular; Molecular Dynamics Simulation; Pharmaceutical Preparations / chemistry; Quantitative Structure-Activity Relationship
Source: Web Of Science
Added: September 30, 2019

2019 journal article

Cheminformatics approach to exploring and modeling trait-associated metabolite profiles

JOURNAL OF CHEMINFORMATICS, 11.

author keywords: Metabolomics; Data mining; Cheminformatics; Molecular fragmentation; Statistics; Visualization; Chemical structure
Source: Web Of Science
Added: July 15, 2019

2019 journal article

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

NATURE COMMUNICATIONS, 10.

By: M. Menden*, D. Wang*, M. Mason*, B. Szalai*, K. Bulusu*, Y. Guan*, T. Yu*, J. Kang* ...

co-author countries: Germany 🇩🇪 United Kingdom of Great Britain and Northern Ireland 🇬🇧 Hungary 🇭🇺 Korea (Republic of) 🇰🇷
MeSH headings : ADAM17 Protein / antagonists & inhibitors; Antineoplastic Combined Chemotherapy Protocols / pharmacology; Antineoplastic Combined Chemotherapy Protocols / therapeutic use; Benchmarking; Biomarkers, Tumor / genetics; Cell Line, Tumor; Computational Biology / methods; Computational Biology / standards; Datasets as Topic; Drug Antagonism; Drug Resistance, Neoplasm / drug effects; Drug Resistance, Neoplasm / genetics; Drug Synergism; Genomics / methods; Humans; Molecular Targeted Therapy / methods; Mutation; Neoplasms / drug therapy; Neoplasms / genetics; Pharmacogenetics / methods; Pharmacogenetics / standards; Phosphatidylinositol 3-Kinases / genetics; Phosphoinositide-3 Kinase Inhibitors; Treatment Outcome
Source: Web Of Science
Added: July 1, 2019

2019 review

Ion mobility spectrometry and the omics: Distinguishing isomers, molecular classes and contaminant ions in complex samples

[Review of ]. TRAC-TRENDS IN ANALYTICAL CHEMISTRY, 116, 292–299.

By: K. Burnum-Johnson*, X. Zheng*, J. Dodds n, J. Ash n, D. Fourches n, C. Nicora*, J. Wendler*, T. Metz* ...

Contributors: K. Burnum-Johnson*, X. Zheng*, J. Dodds n, J. Ash n, D. Fourches n, C. Nicora*, J. Wendler*, T. Metz* ...

author keywords: Ion mobility spectrometry; Mass spectrometry; Omics; Proteomics; Lipidomics; Metabolomics; Glycomics; Exposomics
Sources: Web Of Science, ORCID
Added: July 1, 2019

2018 journal article

chemmodlab: a cheminformatics modeling laboratoryR package for fitting and assessing machine learning models

JOURNAL OF CHEMINFORMATICS, 10.

By: J. Ash n & J. Hughes-Oliver n

author keywords: Machine learning; QSAR; R package; Initial enhancement; Enrichment factor; Accumulation curve; Hit enrichment curve; Repeated cross-validation
Source: Web Of Science
Added: December 10, 2018

2017 journal article

Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(6), 1286–1299.

By: J. Ash n & D. Fourches n

MeSH headings : Ligands; Mitogen-Activated Protein Kinase 1 / antagonists & inhibitors; Mitogen-Activated Protein Kinase 1 / chemistry; Mitogen-Activated Protein Kinase 1 / metabolism; Molecular Dynamics Simulation; Protein Conformation; Protein Kinase Inhibitors / chemistry; Protein Kinase Inhibitors / metabolism; Protein Kinase Inhibitors / pharmacology; Quantitative Structure-Activity Relationship; Solvents / chemistry; Temperature
Source: Web Of Science
Added: August 6, 2018

2016 journal article

TreeScaper: Visualizing and Extracting Phylogenetic Signal from Sets of Trees

MOLECULAR BIOLOGY AND EVOLUTION, 33(12), 3314–3316.

By: W. Huang*, G. Zhou*, M. Marchand*, J. Ash n, D. Morris*, P. Van Dooren*, J. Brown*, K. Gallivan*, J. Wilgenbusch*

co-author countries: Belgium 🇧🇪
author keywords: TreeScaper; visualization; community detection; phylogenetic trees
MeSH headings : Computer Simulation; Databases, Nucleic Acid; Evolution, Molecular; Phylogeny; Sequence Analysis, DNA / methods; Software
Source: Web Of Science
Added: August 6, 2018

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