Melaine Kuenemann

Works (9)

Updated: July 5th, 2023 15:36

2019 journal article

Cheminformatics approach to exploring and modeling trait-associated metabolite profiles

JOURNAL OF CHEMINFORMATICS, 11.

By: J. Ash n, M. Kuenemann n, D. Rotroff n, A. Motsinger-Reif n & D. Fourches n

author keywords: Metabolomics; Data mining; Cheminformatics; Molecular fragmentation; Statistics; Visualization; Chemical structure
TL;DR: A novel cheminformatics-based approach capable of identifying predictive, interpretable, and reproducible trait-metabolite relationships that could ultimately facilitate biological understanding and advance research based on metabolomics data, especially with respect to the identification of novel biomarkers. (via Semantic Scholar)
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3. Good Health and Well-being (Web of Science; OpenAlex)
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: D. Fourches, M. Kuenemann, A. Motsinger-Reif, Y. Shen, W. Zhang, J. Ash, F. Akhtari (7 connected NC State authors and many others, 354 authors in total )

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
TL;DR: A large drug combination screen across cancer cell lines is provided to benchmark crowdsourced methods and to computationally predict drug synergies, and genomic rationale for synergy predictions are identified. (via Semantic Scholar)
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
3. Good Health and Well-being (Web of Science; OpenAlex)
Source: Web Of Science
Added: July 1, 2019

2019 journal article

Identifying individual risk rare variants using protein structure guided local tests (POINT)

PLOS COMPUTATIONAL BIOLOGY, 15(2).

By: R. West  n, W. Lu n, D. Rotroff *, M. Kuenemann n, S. Chang *, M. Wu *, M. Wagner *, J. Buse * ...

MeSH headings : Angiopoietin-Like Protein 4 / genetics; Cholesterol Ester Transfer Proteins / genetics; Computational Biology / methods; Computer Simulation; Genetic Association Studies / methods; Genetic Predisposition to Disease / genetics; Genetic Variation / genetics; Humans; Models, Genetic; Proprotein Convertase 9 / genetics; Protein Structure, Tertiary; Risk Factors; Sequence Analysis, DNA / methods
TL;DR: This work proposes a protein structure guided local test (POINT) to provide variant-specific association information using structure-guided aggregation of signal and assess the selection performance of POINT using simulations and illustrates how it can be used to prioritize individual rare variants in PCSK9, ANGPTL4 and CETP in the Action to Control Cardiovascular Risk in Diabetes (ACCORD) clinical trial data. (via Semantic Scholar)
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Sources: Web Of Science, NC State University Libraries
Added: March 25, 2019

2018 journal article

Cheminformatics analysis of dynamic WNK-inhibitor interactions

Molecular Informatics, 37(6-7).

By: M. Kuenemann & D. Fourches

Source: NC State University Libraries
Added: August 6, 2018

2018 journal article

Confirmation of high-throughput screening data and novel mechanistic insights into VDR-xenobiotic interactions by orthogonal assays

Scientific Reports, 8.

By: D. Mahapatra, J. Franzosa, K. Roell, M. Kuenemann, K. Houck, D. Reif , D. Fourches, S. Kullman 

Source: NC State University Libraries
Added: August 6, 2018

2018 journal article

In silico predicted glucose-1-phosphate Uridylyltransferase (GalU) inhibitors block a key pathway required for Listeria virulence

Molecular Informatics, 37(6-7).

By: M. Kuenemann, P. Spears, P. Orndorff & D. Fourches

Source: NC State University Libraries
Added: August 6, 2018

2017 journal article

Cheminformatics modeling of amine solutions for assessing their CO2 absorption properties

Molecular Informatics, 36(7).

By: M. Kuenemann & D. Fourches

Source: NC State University Libraries
Added: August 6, 2018

2017 journal article

Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 1. Database Development and Analysis

ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 6(2), 2344–2352.

By: T. Williams n , M. Kuenemann n, G. Driessche  n, A. Williams *, D. Fourches n & H. Freeman n

author keywords: Cheminformatics; Hair dyes; HDSD; Mutagenicity; Skin sensitization; Sustainability
Sources: Web Of Science, ORCID
Added: August 6, 2018

2017 journal article

Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis

CHEMICAL SCIENCE, 8(6), 4334–4339.

By: M. Kuenemann n, M. Szymczyk n, Y. Chen n, N. Sultana n, D. Hinks n, H. Freeman n, A. Williams *, D. Fourches n, N. Vinueza  n

UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

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