(Q39071756)

8 September 2017

In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning (English)

1 reference

8 September 2017

0 references

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

Qingda Zang

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

Kamel Mansouri

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

Nicole Kleinstreuer

7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

4

Richard S Judson

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

author name string

David G Allen

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

Warren M Casey

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

publication date

22 December 2016

1 reference

Journal of Chemical Information and Modeling

8 September 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

volume

57

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

page(s)

36-49

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

issue

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals

8 June 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Screening Chemicals for Estrogen Receptor Bioactivity Using a Computational Model

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Testing Chemical Safety: What Is Needed to Ensure the Widespread Application of Non-animal Approaches?

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Phenotypic screening of the ToxCast chemical library to classify toxic and therapeutic mechanisms

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Assessing the validity of QSARs for ready biodegradability of chemicals: an applicability domain perspective.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Binary classification of a large collection of environmental chemicals from estrogen receptor assays by quantitative structure-activity relationship and machine learning methods.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

The octanol-water partition coefficient: strengths and limitations

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Comparison of different approaches to define the applicability domain of QSAR models.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

The exposure data landscape for manufactured chemicals

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Integration of dosimetry, exposure, and high-throughput screening data in chemical toxicity assessment

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Identification of heparin samples that contain impurities or contaminants by chemometric pattern recognition analysis of proton NMR spectral data.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Recent advances on aqueous solubility prediction

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Estimating toxicity-related biological pathway altering doses for high-throughput chemical risk assessment

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Activity profiles of 309 ToxCast™ chemicals evaluated across 292 biochemical targets

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Determination of galactosamine impurities in heparin samples by multivariate regression analysis of their (1)H NMR spectra.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Advancing exposure characterization for chemical evaluation and risk assessment.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

The REACH perspective: toward a new concept of toxicity testing

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Computational toxicology as implemented by the U.S. EPA: providing high throughput decision support tools for screening and assessing chemical exposure, hazard and risk.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

In vitro screening of environmental chemicals for targeted testing prioritization: the ToxCast project

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Impact of environmental chemicals on key transcription regulators and correlation to toxicity end points within EPA's ToxCast program.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Registration, Evaluation, and Authorization of Chemicals (REACH) is but the first step-how far will it take us? Six further steps to improve the European chemicals legislation

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

In silico prediction of aqueous solubility: the solubility challenge

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

The toxicity data landscape for environmental chemicals

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Findings of the challenge to predict aqueous solubility.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Screening of 397 chemicals and development of a quantitative structure--activity relationship model for androgen receptor antagonism

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Computation of octanol-water partition coefficients by guiding an additive model with knowledge

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Random forest models to predict aqueous solubility.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

The ToxCast program for prioritizing toxicity testing of environmental chemicals

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

The development of the globally harmonized system (GHS) of classification and labelling of hazardous chemicals

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Generalized fragment-substructure based property prediction method.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Support vector machines for the estimation of aqueous solubility.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Prediction of aqueous solubility and partition coefficient optimized by a genetic algorithm based descriptor selection method.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Prediction of aqueous solubility of organic compounds by the general solubility equation (GSE).

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Estimation of the aqueous solubility of organic molecules by the group contribution approach.

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

ACToR — Aggregated Computational Toxicology Resource

1 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=6131700

Estimation of aqueous solubility for a diverse set of organic compounds based on molecular topology

2 December 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28006899

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

1 reference

28 May 2022

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI00057A005

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

1 reference

13 June 2022

https://opencitations.net/index/coci/api/v1/citations/10.1289/EHP.1510267

An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1080/1062936X.2016.1253611

10 July 2022

Identifiers

DOI

10.1021/ACS.JCIM.6B00625

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

journals/jcisd/ZangMWJACK17

8 June 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

release_rrqy3uv42nbp5okt4ltj5y6xwy

28 January 2021

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/rrqy3uv42nbp5okt4ltj5y6xwy

mapped directly with Wikidata item

24 November 2022

based on heuristic

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28006899%20AND%20SRC:MED&resulttype=core&format=json

8 June 2020

1 reference