(Q40218957)

18 September 2017

QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality (English)

1 reference

18 September 2017

Ulf Norinder

4

0 references

author name string

David J Wood

1

1 reference

18 September 2017

Lars Carlsson

2

1 reference

18 September 2017

Martin Eklund

3

1 reference

18 September 2017

Jonna Stålring

5

1 reference

18 September 2017

16 March 2013

1 reference

Journal of Computer - Aided Molecular Design

18 September 2017

1 reference

18 September 2017

27

1 reference

18 September 2017

3

1 reference

18 September 2017

203-219

1 reference

Creative Commons Attribution 2.0 Generic

18 September 2017

start time

1 March 2013

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

Strategies for the generation, validation and application of in silico ADMET models in lead generation and optimization.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

A Method for Measuring the Lipophilicity of Compounds in Mixtures of 10

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

DPRESS: Localizing estimates of predictive uncertainty

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Beyond profiling: using ADMET models to guide decisions

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

The C1C2: a framework for simultaneous model selection and assessment

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Application of belief theory to similarity data fusion for use in analog searching and lead hopping

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Testing multiple statistical hypotheses resulted in spurious associations: a study of astrological signs and health

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Focus on success: using a probabilistic approach to achieve an optimal balance of compound properties in drug discovery

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

logD7.4 modeling using Bayesian Regularized Neural Networks. Assessment and correction of the errors of prediction

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Chemical domain of QSAR models from atom-centered fragments

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Development of a fingerprint reduction approach for Bayesian similarity searching based on Kullback-Leibler divergence analysis

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Gaussian processes: a method for automatic QSAR modeling of ADME properties.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

pH-dependent bidirectional transport of weakly basic drugs across Caco-2 monolayers: implications for drug-drug interactions.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

Quantitative structure-activity relationship studies using Gaussian processes

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3639359

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

20 August 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9639-5

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9639-5

A Risk Assessment Perspective of Current Practice in Characterizing Uncertainties in QSAR Regression Predictions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9639-5

A new look at the statistical model identification

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9639-5

Estimating the Dimension of a Model

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9639-5

Automated QSAR with a Hierarchy of Global and Local Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9639-5

Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-013-9639-5

21 January 2018

1 reference

PubMed

12 December 2020

1 reference

12 December 2020

The importance of the domain of applicability in QSAR modeling

1 reference

PubMed

12 December 2020

Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest

1 reference

PubMed

12 December 2020

10.1007/S10822-013-9639-5

Identifiers

DOI

1 reference

journals/jcamd/WoodCENS13

18 September 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference

18 September 2017

PubMed publication ID

23504478

1 reference