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.
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)
open access via jcheminf.biomedcentral.com (publisher PDF)
UN Sustainable Development Goal Categories
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.
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 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).
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)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: March 25, 2019
2018 journal article
Cheminformatics analysis of dynamic WNK-inhibitor interactions
Molecular Informatics, 37(6-7).
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.
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).
Source: NC State University Libraries
Added: August 6, 2018
2018 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.
author keywords: Cheminformatics; Hair dyes; HDSD; Mutagenicity; Skin sensitization; Sustainability
Sources: Web Of Science, ORCID
Added: August 6, 2018
2017 journal article
Cheminformatics modeling of amine solutions for assessing their CO2 absorption properties
Molecular Informatics, 36(7).
Source: NC State University Libraries
Added: August 6, 2018
2017 journal article
Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis
CHEMICAL SCIENCE, 8(6), 4334–4339.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
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