Jacqueline M. Hughes-Oliver

Works (24)

Updated: April 4th, 2024 20:34

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
TL;DR: In virtual screening for drug discovery, hit enrichment curves are widely used to assess the performance of ranking algorithms with regard to their ability to identify early enrichment, and inferential procedures are developed to address both the needs of those interested in a few testing fractions, as well as the entire curve. (via Semantic Scholar)
Source: Web Of Science
Added: August 8, 2022

2018 journal article

Skin Permeation of Solutes from Metalworking Fluids to Build Prediction Models and Test A Partition Theory

MOLECULES, 23(12).

By: J. Hughes-Oliver n, G. Xu* & R. Baynes n

author keywords: leave-one-solute-out (LOSO) cross-validation; leave-one-out (LOO) cross-validation; linear free-energy relationship (LFER) model; membrane-coated fiber (MCF) approach; partition coefficient; quantitative structure-activity relationship (QSAR); metalworking fluid
MeSH headings : Algorithms; Metals / metabolism; Models, Theoretical; Permeability; Reproducibility of Results; Skin Physiological Phenomena
TL;DR: Using the membrane-coated fiber as a solid phase membrane extraction (SPME) approach to simulate skin permeation, partition coefficients for 37 solutes under 90 treatment combinations that could broadly represent formulations that could be associated with occupational skin exposure are obtained. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: January 14, 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
TL;DR: The goal of chemmodlab is to streamline the fitting and assessment pipeline for many machine learning models in R, making it easy for researchers to compare the utility of these models. (via Semantic Scholar)
Source: Web Of Science
Added: December 10, 2018

2016 journal article

Mentoring to achieve diversity in graduate programs

American Statistician, 71(1), 55–60.

By: J. Hughes-Oliver n

UN Sustainable Development Goal Categories
Source: NC State University Libraries
Added: August 6, 2018

2013 journal article

Analysis of High-Dimensional Structure-Activity Screening Datasets Using the Optimal Bit String Tree

Technometrics, 55(2), 161–173.

By: K. Zhang*, J. Hughes-Oliver* & S. Young*

author keywords: Classification; Drug discovery; High throughput screening; Prediction; QSAR; Simulated annealing
TL;DR: Simulation studies and an application to screening monoamine oxidase inhibitors show that OBSTree is advantageous in accurately and effectively identifying QSAR rules and finding different classes of active compounds. (via Semantic Scholar)
Source: Crossref
Added: February 24, 2020

2013 journal article

Predicting skin permeability from complex chemical mixtures: incorporation of an expanded QSAR model

SAR and QSAR in Environmental Research, 24(9), 711–731.

By: G. Xu n, J. Hughes-Oliver*, J. Brooks* & R. Baynes*

author keywords: Abraham's LFER model; adjusted Q(LOO)(2); expanded LFER model; leave-one-solute-out; QSAR
MeSH headings : Complex Mixtures / pharmacokinetics; Permeability; Quantitative Structure-Activity Relationship; Skin / drug effects
TL;DR: An expanded QSAR model is proposed in which one set of partial slopes is defined for each experimental condition, where conditions are defined according to solvent: water, synthetic oil, semi-synthetic oil, or soluble oil, which improved both the model fit and the predictive power when compared with the simple model. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Crossref, Web Of Science, NC State University Libraries
Added: August 6, 2018

2013 journal article

Selection of appropriate training and validation set chemicals for modelling dermal permeability by U-optimal design

SAR and QSAR in Environmental Research, 24(2), 135–156.

By: G. Xu n, J. Hughes-Oliver*, J. Brooks n, J. Yeatts n & R. Baynes n

author keywords: QSAR model; training set selection; Baynes' Rule; U-optimal design; principal component analysis (PCA); applicability domain (AD)
MeSH headings : Chemistry / methods; Inorganic Chemicals / chemistry; Inorganic Chemicals / pharmacokinetics; Models, Statistical; Organic Chemicals / chemistry; Organic Chemicals / pharmacokinetics; Permeability; Quantitative Structure-Activity Relationship; Skin / drug effects
TL;DR: This paper describes a comprehensive procedure to select training sets from a large candidate set of 4534 solutes, using the newly proposed ‘Baynes’ rule’, which is a modification of Lipinski's ‘rule of five’ to screen out solutes that were not qualified for the study. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Sources: Crossref, Web Of Science, NC State University Libraries
Added: August 6, 2018

2010 journal article

Quantifying Local Creation and Regional Transport Using a Hierarchical Space-Time Model of Ozone as a Function of Observed NOx , a Latent Space-Time VOC Process, Emissions, and Meteorology

JOURNAL OF AGRICULTURAL BIOLOGICAL AND ENVIRONMENTAL STATISTICS, 16(1), 17–44.

By: A. Nail n, J. Hughes-Oliver n & J. Monahan n

author keywords: Air pollution; Precursors; Space-time model; Transport; Volatile organic compounds
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2010 journal article

Uncertainty adjustments to deterministic atmospheric dispersion models

International Journal of Environment and Pollution, 42(1-3), 85–106.

By: T. Heo & J. Hughes-Oliver

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

2009 journal article

A Model-Based Ensembling Approach for Developing QSARs

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 49(8), 1857–1865.

By: Q. Zhang n, J. Hughes-Oliver n & R. Ng n

MeSH headings : Computer Simulation; Models, Chemical; Quantitative Structure-Activity Relationship
TL;DR: This work extends the application of ensemble methods to include cases of imbalance of class membership and to more adequately assess model output to propose an ensemble method called MBEnsemble that automatically determines the appropriate tuning parameters to provide reliable predictions and maximize the F-measure. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2008 journal article

An autoregressive point source model for spatial processes

ENVIRONMETRICS, 20(5), 575–594.

By: J. Hughes-Oliver n, T. Heo & S. Ghosh*

Contributors: J. Hughes-Oliver n, T. Heo & S. Ghosh*

author keywords: Bayesian inference; correlation nonstationarity; heterogeneity; hierarchical model; random effect; variance nonstationarity
TL;DR: Application is made to a real dataset on electric potential measurements in a field containing a metal pole and the finding is that the approach captures the pole's impact on small‐scale variability of the electric potential process. (via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018

2007 journal article

Domain-enhanced analysis of microarray data using GO annotations

BIOINFORMATICS, 23(10), 1225–1234.

By: J. Liu, J. Hughes-Oliver n & A. Menius n

MeSH headings : Burkitt Lymphoma / genetics; Computational Biology; Computer Simulation; Gene Expression Profiling; Humans; Leukemia-Lymphoma, Adult T-Cell / genetics; Oligonucleotide Array Sequence Analysis; Sensitivity and Specificity; Software
TL;DR: This work uses a 'top-down' approach to perform domain aggregation by first combining gene expressions before testing for differentially expressed patterns, in contrast to the more standard 'bottom-up' approach. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

2006 journal article

Statistical design of pools using optimal coverage and minimal collision

TECHNOMETRICS, 48(1), 133–143.

By: K. Remlinger n, J. Hughes-Oliver n, S. Young* & R. Lam*

author keywords: drug discovery; high-throughput screening; molecular descriptor; pooling experiment; Tanimoto similarity; uniform cell coverage design
TL;DR: This work applies four pooling designs to a public dataset and evaluates each method by determining how well the design criteria are met and whether the methods are able to find many diverse active compounds. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2002 journal article

A factorial design to optimize cell-based drug discovery analysis

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 42(5), 1221–1229.

By: B. Yi n, J. Hughes-Oliver n, L. Zhu & S. Young n

MeSH headings : Anti-HIV Agents / chemistry; Anti-HIV Agents / pharmacology; Cells; Computer Simulation; Databases, Factual; Drug Design; Drug Evaluation, Preclinical / statistics & numerical data; Humans; Microbial Sensitivity Tests / statistics & numerical data; Quantitative Structure-Activity Relationship
TL;DR: A fractional factorial design is implemented to evaluate the effects of potentially influential factors in the cell-based approach, and lift chart results show that the design scheme is able to find conditions that enhance hit rates. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2001 journal article

Statistical decoding of potent pools based on chemical structure

Biometrics, 57(3), 922–930.

By: L. Zhu*, J. Hughes-Oliver n & S. Young*

MeSH headings : Biological Assay / statistics & numerical data; Biometry; Drug Design; Drug Evaluation, Preclinical / statistics & numerical data; Likelihood Functions; Models, Statistical; Molecular Structure
TL;DR: This proposal proposes augmenting the data on pooled testing with information on the chemical structure of compounds in order to complete the decoding process of compounds, based on the well‐known relationship between biological potency of a compound and its chemical structure. (via Semantic Scholar)
UN Sustainable Development Goal Categories
Source: NC State University Libraries
Added: August 6, 2018

2000 journal article

Efficient estimation of the prevalence of multiple rare traits

BIOMETRIKA, 87(2), 315–327.

By: J. Hughes-Oliver* & W. Rosenberger

author keywords: adaptive design; compound D-optimality; general equivalence theorem; group testing; optimum design; pooled testing
Source: Web Of Science
Added: August 6, 2018

2000 journal article

How large does n have to be for Z and t intervals?

AMERICAN STATISTICIAN, 54(2), 121–128.

By: D. Boos* & J. Hughes-Oliver*

author keywords: central limit theorem; confidence interval; convergence to normality; Edgeworth expansion; kurtosis; skewness; t statistic
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

1999 journal article

A random coefficient degradation model with ramdom sample size

LIFETIME DATA ANALYSIS, 5(2), 173–183.

By: C. Su, J. Lu n, D. Chen n & J. Hughes-Oliver n

author keywords: degradation; least squares; maximum likelihood estimation
MeSH headings : Computer Simulation; Least-Squares Analysis; Likelihood Functions; Manufactured Materials / statistics & numerical data; Models, Theoretical; Quality Control; Sampling Studies; Semiconductors / statistics & numerical data
TL;DR: The likelihood for the random sample size model is derived and maximum likelihood (ML) is suggested for parameter estimation because the simulation studies show that ML estimates have smaller biases and variances compared to the LS and MML estimates. (via Semantic Scholar)
Source: Web Of Science
Added: August 6, 2018

1999 journal article

Modeling restricted bivariate censored lowflow data

ENVIRONMETRICS, 10(2), 125–136.

By: J. Lu n, S. Liu, M. Yin n & J. Hughes-Oliver n

author keywords: censored regression; model selection; maximum likelihood estimation
Source: Web Of Science
Added: August 6, 2018

1999 journal article

Parametric covariance models for shock-induced stochastic processes

JOURNAL OF STATISTICAL PLANNING AND INFERENCE, 77(1), 51–72.

By: J. Hughes-Oliver n & G. Gonzalez-Farias*

author keywords: point source; covariance nonstability; mean squared prediction error
TL;DR: This article presents a general parametric approach of accounting for the effect of point sources in the covariance model of a stochastic process, and discusses properties of a particular family from this general class. (via Semantic Scholar)
UN Sustainable Development Goal Categories
2. Zero Hunger (Web of Science)
Source: Web Of Science
Added: August 6, 2018

1998 journal article

Achieving uniformity in a semiconductor fabrication process using spatial modeling

JOURNAL OF THE AMERICAN STATISTICAL ASSOCIATION, 93(441), 36–45.

By: J. Hughes-Oliver n, J. Lu n, J. Davis* & R. Gyurcsik n

author keywords: nonstationary correlation; optimality criteria; repeatability; restricted maximum likelihood; spatial correlation; variance modeling
Source: Web Of Science
Added: August 6, 2018

1998 journal article

Applications of Basu's theorem

AMERICAN STATISTICIAN, 52(3), 218–221.

By: D. Boos* & J. Hughes-Oliver*

author keywords: ancillary statistic; Behrens-Fisher problem; complete family; Monte Carlo swindle; pivotal quantity; sufficient statistic
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

1998 journal article

Asymptotic properties of maximum likelihood estimates for a bivariate exponential distribution and mixed censored data

METRIKA, 48(2), 109–125.

By: D. Chen, J. Lu, J. Hughes-Oliver & C. Li

author keywords: asymptotic theory; Marshall-Olkin distribution; concomitants of order statistics; life-testing; maximum likelihood estimation
UN Sustainable Development Goal Categories
10. Reduced Inequalities (OpenAlex)
Source: Web Of Science
Added: August 6, 2018

1998 journal article

Parametric nonstationary correlation models

STATISTICS & PROBABILITY LETTERS, 40(3), 267–278.

By: J. Hughes-Oliver n, G. Gonzalez-Farias*, J. Lu n & D. Chen n

author keywords: anisotropy; point source; pollution monitoring; positive semidefinite kernel; positive semidefinite matrix; semi-conductor fabrication
UN Sustainable Development Goal Categories
2. Zero Hunger (Web of Science)
Source: Web Of Science
Added: August 6, 2018

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