DPRESS: Localizing estimates of predictive uncertainty (Q27998700)

April 2022 Public Data File from Crossref

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copyrighted

1 reference

April 2022 Public Data File from Crossref

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Visualizing substructural fingerprints

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Predicting human safety: screening and computational approaches

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Computer-assisted structure-activity studies of chemical carcinogens. A heterogeneous data set

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Determining the validity of a QSAR model--a classification approach.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Pruned receptor surface models and pharmacophores for three-dimensional database searching

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Stochastic proximity embedding

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Assessing model fit by cross-validation

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: a comparative molecular field analysis.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3225832

Comparison of Similarity Coefficients for Clustering and Compound Selection

27 November 2018

1 reference

12 December 2020

The importance of the domain of applicability in QSAR modeling

1 reference

12 December 2020

1 reference

12 December 2020

Nonlinear dependence in comparative molecular field analysis

1 reference

12 December 2020

1 reference

12 December 2020

Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA

1 reference

12 December 2020

Statistical variation in progressive scrambling

1 reference

12 December 2020

Assessing the reliability of a QSAR model's predictions

1 reference

12 December 2020

Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II. Practical applications

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

The Integrated Use of Models for the Properties and Effects of Chemicals by means of a Structured Workflow

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

Balancing Representativeness Against Diversity using OptimizableK-Dissimilarity and Hierarchical Clustering

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

Getting past diversity in assessing virtual library designs

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets‡

2 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-1-11

journals/jcheminf/Clark09

2 January 2022

Identifiers

DOI

10.1186/1758-2946-1-11

0 references

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02