How accurately can we predict the melting points of drug-like compounds? (Q39079351)

8 September 2017

How accurately can we predict the melting points of drug-like compounds? (English)

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8 September 2017

1

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8 September 2017

8

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8 September 2017

Luc Patiny

4

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Sergii Novotarskyi

3

object named as

Sergii Novotarskyi

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8 September 2017

Yurii Sushko

2

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8 September 2017

Ivan Kondratov

5

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8 September 2017

Alexander E Petrenko

6

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8 September 2017

Larisa Charochkina

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8 September 2017

9 December 2014

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Journal of Chemical Information and Modeling

8 September 2017

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8 September 2017

54

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8 September 2017

12

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8 September 2017

3320-3329

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Cross-validation pitfalls when selecting and assessing regression and classification models

8 September 2017

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

PLS-optimal: a stepwise D-optimal design based on latent variables

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Computational studies of crystal structure and bonding

9 September 2017

1 reference

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Quantitative correlation of physical and chemical properties with chemical structure: utility for prediction

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

9 September 2017

Of molecules and humans

1 reference

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Can we estimate the accuracy of ADME-Tox predictions?

9 September 2017

1 reference

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

9 September 2017

1 reference

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Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

General melting point prediction based on a diverse compound data set and artificial neural networks

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

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

9 September 2017

1 reference

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

9 September 2017

1 reference

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Using beta binomials to estimate classification uncertainty for ensemble models

14 September 2017

1 reference

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Using random forest to model the domain applicability of another random forest model

15 June 2018

1 reference

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QSPR prediction of physico-chemical properties for REACH.

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

15 June 2018

1 reference

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Introducing conformal prediction in predictive modeling. A transparent and flexible alternative to applicability domain determination.

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Associative neural network.

21 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

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

21 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

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

21 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points?

21 August 2018

1 reference

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Generalized fragment-substructure based property prediction method.

21 August 2018

1 reference

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Neural network studies. 4. Introduction to associative neural networks.

21 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

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

21 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

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

21 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4702524

Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs

21 August 2018

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12 December 2020

Estimation of melting points of organic compounds-II

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12 December 2020

Functionality pattern matching as an efficient complementary structure/reaction search tool: an open-source approach

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12 December 2020

The QSPR-THESAURUS: the online platform of the CADASTER project

1 reference

12 December 2020

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

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12 December 2020

Applicability Domain Dependent Predictive Uncertainty in QSAR Regressions

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12 December 2020

Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)

1 reference

12 December 2020

Identifiers

DOI

10.1021/CI5005288

1 reference

journals/jcisd/TetkoSNPKPCA14

8 September 2017

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DBLP Dataset 2021-01-02

28 January 2021

1 reference

8 September 2017

1 reference