(Q37249773)

19 August 2017

3 references

29 June 2019

6 August 2019

12 August 2020

QSPR studies on aqueous solubilities of drug-like compounds (English)

1 reference

pharmaceutical preparation

19 August 2017

1 reference

quantitative structure-activity relationship

6 August 2019

1 reference

Quantitative Structure–Property Relationship

12 August 2020

1 reference

inferred from title

author

Pablo Román Duchowicz

series ordinal

1

object named as

Pablo R Duchowicz

1 reference

19 August 2017

2

Eduardo A Castro

1 reference

19 August 2017

language of work or name

English

0 references

publication date

3 June 2009

4 references

International Journal of Molecular Sciences

19 August 2017

29 June 2019

6 August 2019

12 August 2020

4 references

19 August 2017

29 June 2019

6 August 2019

12 August 2020

10

1 reference

19 August 2017

6

1 reference

19 August 2017

2558-2577

1 reference

Creative Commons Attribution 3.0 Unported

19 August 2017

3 references

29 June 2019

6 August 2019

Solubility: it's not just for physical chemists

12 August 2020

0 references

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Recent progress in the computational prediction of aqueous solubility and absorption

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

In silico modelling of ADMET-a minireview of work from 2000 to 2004.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

PowerMV: a software environment for molecular viewing, descriptor generation, data analysis and hit evaluation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Predicting aqueous solubility from structure

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

ADME-Tox in drug discovery: integration of experimental and computational technologies

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Prediction of aqueous solubility of organic compounds based on a 3D structure representation

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Improvement of "hit-to-lead" optimization by integration of in vitro HTS experimental models for early determination of pharmacokinetic properties

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Molecular properties that influence the oral bioavailability of drug candidates

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Prediction of 'drug-likeness'.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

The relative toxicity of compounds in mainstream cigarette smoke condensate

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Prediction of the aqueous solubility: comparison of the general solubility equation and the method using an amended solvation energy relationship

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Solubility and partitioning VI: octanol solubility and octanol-water partition coefficients.

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Development of an automatic estimation system for both the partition coefficient and aqueous solubility.

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

New QSPR study for the prediction of aqueous solubility of drug-like compounds.

26 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

3 September 2018

A bioavailability score.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

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

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Assessing model fit by cross-validation

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Prediction of aqueous solubility of drugs and pesticides with COSMO-RS.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Comparison of two methods for predicting aqueous solubility.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

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

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

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

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

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

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Hydrophobicity and central nervous system agents: on the principle of minimal hydrophobicity in drug design

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

QSAR model for drug human oral bioavailability.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Prediction of drug solubility from Monte Carlo simulations.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Statistics using neural networks: chance effects.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Applications of neural networks in structure-activity relationships of a small number of molecules.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Solubility and partitioning I: Solubility of nonelectrolytes in water.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2705505

Simple Method of Calculating Octanol/Water Partition Coefficient

3 September 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10062558

Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10062558

Group contribution methods to estimate water solubility of organic chemicals

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10062558

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10062558

Structurally diverse quantitative structure--property relationship correlations of technologically relevant physical properties

21 January 2018

1 reference

12 December 2020

Three-dimensional moments of molecular property fields

1 reference

12 December 2020

Rationale and benefit of using high throughput solubility screens in drug discovery

1 reference

12 December 2020

Maximum topological distances based indices as molecular descriptors for QSPR: 2--application to aromatic hydrocarbons

1 reference

12 December 2020

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

1 reference

12 December 2020

Filtering databases and chemical libraries

1 reference

12 December 2020

The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods†

1 reference

12 December 2020

Estimating the water solubilities of crystalline compounds from their chemical structures alone

1 reference

12 December 2020

Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of ...

1 reference

COCI

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI00063A006

12 September 2021

Identifiers

DOI

10.3390/IJMS10062558

1 reference

release_jnz3cb2mhngw5nsakeepmllsc4

19 August 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/jnz3cb2mhngw5nsakeepmllsc4

24 November 2022

mapped directly with Wikidata item

1 reference

19 August 2017

PubMed publication ID

19582218

1 reference