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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).
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)
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: 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).
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)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: January 14, 2019
2018 journal article
chemmodlab: a cheminformatics modeling laboratoryR package for fitting and assessing machine learning models
JOURNAL OF CHEMINFORMATICS, 10.
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)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: December 10, 2018
2017 journal article
Mentoring to achieve diversity in graduate programs
American Statistician, 71(1), 55–60.
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
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.
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.
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
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, Web Of Science
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.
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
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, Web Of Science
Added: August 6, 2018
2011 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.
author keywords: Air pollution; Precursors; Space-time model; Transport; Volatile organic compounds
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
13. Climate Action
(Web of Science)
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.
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.
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)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2009 journal article
An autoregressive point source model for spatial processes
ENVIRONMETRICS, 20(5), 575–594.
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)
UN Sustainable Development Goal Categories
2. Zero Hunger
(Web of Science)
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.
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)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
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
3. Good Health and Well-being
(Web of Science)
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.
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
3. Good Health and Well-being
(Web of Science)
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.
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
3. Good Health and Well-being
(Web of Science)
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.
author keywords: adaptive design; compound D-optimality; general equivalence theorem; group testing; optimum design; pooled testing
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science; OpenAlex)
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.
author keywords: central limit theorem; confidence interval; convergence to normality; Edgeworth expansion; kurtosis; skewness; t statistic
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
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.
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.
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.
author keywords: nonstationary correlation; optimality criteria; repeatability; restricted maximum likelihood; spatial correlation; variance modeling
UN Sustainable Development Goal Categories
2. Zero Hunger
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
1998 journal article
Applications of Basu's theorem
AMERICAN STATISTICIAN, 52(3), 218–221.
author keywords: ancillary statistic; Behrens-Fisher problem; complete family; Monte Carlo swindle; pivotal quantity; sufficient statistic
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
author keywords: asymptotic theory; Marshall-Olkin distribution; concomitants of order statistics; life-testing; maximum likelihood estimation
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
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.
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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