(Q27902259)

Creative Commons Attribution 4.0 International

volume

8

0 references

issue

1

0 references

page(s)

60

0 references

copyright license

start time

31 October 2016

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

Predictiveness curves in virtual screening

1 reference

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Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation

20 March 2017

1 reference

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Collaborative development of predictive toxicology applications

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

QSAR modeling: where have you been? Where are you going to?

20 March 2017

1 reference

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20 March 2017

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Open-source platform to benchmark fingerprints for ligand-based virtual screening

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

SMIREP: Predicting Chemical Activity from SMILES

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service

7 April 2017

1 reference

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Identifying Important Risk Factors for Survival in Kidney Graft Failure Patients Using Random Survival Forests

22 April 2017

1 reference

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Open Babel: An open chemical toolbox

22 April 2017

1 reference

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Extended-connectivity fingerprints

22 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

Benchmarking sets for molecular docking

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

QSAR applicabilty domain estimation by projection of the training set descriptor space: a review

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

A Large-Scale Empirical Evaluation of Cross-Validation and External Test Set Validation in (Q)SAR.

24 May 2017

1 reference

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Support Vector Machine (SVM) Models for Predicting Inhibitors of the 3' Processing Step of HIV-1 Integrase

29 September 2017

1 reference

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Condorcet and borda count fusion method for ligand-based virtual screening

29 September 2017

1 reference

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29 September 2017

1 reference

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New public QSAR model for carcinogenicity

29 September 2017

1 reference

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Maximum unbiased validation (MUV) data sets for virtual screening based on PubChem bioactivity data

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

What do we know and when do we know it?

29 September 2017

1 reference

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Derivation and validation of toxicophores for mutagenicity prediction

29 September 2017

1 reference

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Structure-activity relationships for a large diverse set of natural, synthetic, and environmental estrogens

29 September 2017

1 reference

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Supplement to the Carcinogenic Potency Database (CPDB): results of animal bioassays published in the general literature in 1993 to 1994 and by the National Toxicology Program in 1995 to 1996.

29 September 2017

1 reference

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Ligand-based target prediction with signature fingerprints

29 September 2017

1 reference

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CheS-Mapper - Chemical Space Mapping and Visualization in 3D.

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

Interpreting linear support vector machine models with heat map molecule coloring

2 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5088672

Heterogeneous classifier fusion for ligand-based virtual screening: or, how decision making by committee can be a good thing.

2 June 2018

1 reference

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Using information from historical high-throughput screens to predict active compounds.

21 January 2018

1 reference

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Using extended-connectivity fingerprints with Laplacian-modified Bayesian analysis in high-throughput screening follow-up

21 January 2018

1 reference

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Classification of kinase inhibitors using a Bayesian model

21 January 2018

1 reference

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Merging applicability domains for in silico assessment of chemical mutagenicity

21 January 2018

1 reference

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Improving the Search Performance of Extended Connectivity Fingerprints through Activity-Oriented Feature Filtering and Application of a Bit-Density-Dependent Similarity Function

21 January 2018

1 reference

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Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

21 January 2018

1 reference

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Comparative experiments on learning information extractors for proteins and their interactions.

21 January 2018

1 reference

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Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity

21 January 2018

1 reference

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CloseGraph: mining closed frequent graph patterns

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-016-0173-Z

Interpretation of Conformal Prediction Classification Models

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-016-0173-Z

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27853484

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/27853484

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Computer-aided prediction of toxicity with substructure pattern and random forest

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-016-0173-Z

The WEKA data mining software: an update

3 January 2022

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-016-0173-Z

The relationship between Precision-Recall and ROC curves

3 January 2022

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-016-0173-Z

3 January 2022

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-016-0173-Z

10.1186/S13321-016-0173-Z

5 February 2023

Identifiers

DOI

1 reference

journals/jcheminf/GutleinK16

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/s13321-016-0173-z

1 reference

1 reference

PubMed publication ID

27853484

1 reference