(Q28660680)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

title

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

0 references

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

Luna De Ferrari

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

Tanja van Mourik

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

John Blayney Owen Mitchell

8 March 2020

series ordinal

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

Neetika Nath

2

0 references

language of work or name

English

0 references

publication date

11 March 2014

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

Journal of Chemical Information and Modeling

8 March 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

volume

54

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

issue

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

page(s)

844-856

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

The Taverna workflow suite: designing and executing workflows of Web Services on the desktop, web or in the cloud

8 March 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

17 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Identification of "known unknowns" utilizing accurate mass data and ChemSpider

17 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

17 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

myExperiment: a repository and social network for the sharing of bioinformatics workflows

17 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Bias in error estimation when using cross-validation for model selection

17 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Virtual Computational Chemistry Laboratory – Design and Description

17 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

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

17 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

The Cambridge Structural Database: a quarter of a million crystal structures and rising

17 March 2017

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

7 April 2017

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Combination of RISM and Cheminformatics for Efficient Predictions of Hydration Free Energy of Polyfragment Molecules: Application to a Set of Organic Pollutants

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Deep architectures and deep learning in chemoinformatics: the prediction of aqueous solubility for drug-like molecules

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Is EC class predictable from reaction mechanism?

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Informatics, machine learning and computational medicinal chemistry.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Using cross-validation to evaluate predictive accuracy of survival risk classifiers based on high-dimensional data

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

In silico prediction of aqueous solubility: the solubility challenge

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Aqueous and cosolvent solubility data for drug-like organic compounds

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Prediction of drug solubility from structure

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

New ideas about the solubility of drugs

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Findings of the challenge to predict aqueous solubility.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

An overview of statistical learning theory.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

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

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

In silico prediction of drug solubility. 3. Free energy of solvation in pure amorphous matter.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

In silico prediction of drug solubility: 2. Free energy of solvation in pure melts.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Random forest models to predict aqueous solubility.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Quantum mechanical continuum solvation models.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Accuracy of calculated pH-dependent aqueous drug solubility.

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Random forest: a classification and regression tool for compound classification and QSAR modeling

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

Prediction of drug solubility by the general solubility equation (GSE).

27 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3965570

New software for searching the Cambridge Structural Database and visualizing crystal structures

27 November 2018

1 reference

12 December 2020

Modeling, informatics, and the quest for reproducibility

1 reference

12 December 2020

In silico prediction of drug solubility: 4. Will simple potentials suffice?

1 reference

12 December 2020

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

1 reference

12 December 2020

In silico prediction of aqueous solubility

1 reference

12 December 2020

In silico prediction of drug solubility: 1. Free energy of hydration

1 reference

12 December 2020

Computing chemistry on the web

1 reference

12 December 2020

Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules

1 reference

12 December 2020

Identifiers

DOI

10.1021/CI4005805

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

journals/jcisd/McDonaghNFMM14

8 March 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json

8 March 2020

PubMed publication ID

24564264

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24564264%20AND%20SRC:MED&resulttype=core&format=json