(Q44340588)

2 December 2017

title

QSAR-based solubility model for drug-like compounds (English)

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quantitative structure-activity relationship

2 December 2017

main subject

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC%3AMED%20AND%20EXT_ID%3A20810286

5 July 2024

1

Rafael Gozalbes

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?resulttype=core&format=json&query=SRC%3AMED%20AND%20EXT_ID%3A20810286

5 July 2024

author name string

Antonio Pineda-Lucena

2

1 reference

2 December 2017

language of work or name

English

0 references

publication date

6 August 2010

1 reference

full work available at URL

2 December 2017

https://api.elsevier.com/content/article/PII:S0968089610007406?httpAccept=text/xml

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

https://api.elsevier.com/content/article/PII:S0968089610007406?httpAccept=text/plain

5 July 2024

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Bioorganic & Medicinal Chemistry

5 July 2024

published in

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2 December 2017

volume

18

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2 December 2017

issue

19

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2 December 2017

page(s)

7078-7084

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Predicting aqueous solubility from structure

2 December 2017

cites work

1

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https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Library design for NMR-based screening

5 July 2024

2

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions

5 July 2024

3

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Computational approaches to determine drug solubility

5 July 2024

4

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compounds.

5 July 2024

5

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Computer-aided prediction for medicinal chemistry via the Internet.

5 July 2024

6

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR).

5 July 2024

7

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

5 July 2024

8

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Prediction of physicochemical properties based on neural network modelling

5 July 2024

11

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Computational aqueous solubility prediction for drug-like compounds in congeneric series

5 July 2024

12

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Straightforward recursive partitioning model for discarding insoluble compounds in the drug discovery process.

5 July 2024

13

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

5 July 2024

14

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Improving the odds in discriminating "drug-like" from "non drug-like" compounds.

5 July 2024

15

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Property distribution of drug-related chemical databases.

5 July 2024

16

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Assessment of the health effects of chemicals in humans: I. QSAR estimation of the maximum recommended therapeutic dose (MRTD) and no effect level (NOEL) of organic chemicals based on clinical trial data

5 July 2024

17

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

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

5 July 2024

18

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Findings of the challenge to predict aqueous solubility.

5 July 2024

19

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Chasing equilibrium: measuring the intrinsic solubility of weak acids and bases

5 July 2024

20

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers

5 July 2024

21

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Molecular properties that influence the oral bioavailability of drug candidates

5 July 2024

22

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

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

5 July 2024

23

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

A survey of cross-validation procedures for model selection

5 July 2024

28

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Principles of QSAR models validation: internal and external

5 July 2024

29

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds

5 July 2024

30

1 reference

https://api.crossref.org/works/10.1016/J.BMC.2010.08.003

5 July 2024

Identifiers

1 reference

release_ould3kjysvdqvj6vftdh5okcxy

2 December 2017

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/ould3kjysvdqvj6vftdh5okcxy

mapped directly with Wikidata item

24 November 2022

based on heuristic

1 reference