Current mathematical methods used in QSAR/QSPR studies (Q37535514)

20 August 2017

2 references

29 June 2019

12 August 2020

Current mathematical methods used in QSAR/QSPR studies (English)

1 reference

quantitative structure-activity relationship

20 August 2017

1 reference

Quantitative Structure–Property Relationship

12 August 2020

1 reference

Peixun Liu

1

1 reference

20 August 2017

Wei Long

series ordinal

2

1 reference

20 August 2017

language of work or name

English

0 references

publication date

29 April 2009

3 references

International Journal of Molecular Sciences

20 August 2017

29 June 2019

12 August 2020

3 references

20 August 2017

29 June 2019

12 August 2020

10

1 reference

20 August 2017

5

1 reference

20 August 2017

1978-1998

1 reference

Creative Commons Attribution 3.0 Unported

20 August 2017

2 references

29 June 2019

3D-QSAR investigation of synthetic antioxidant chromone derivatives by molecular field analysis

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=2695261

Prediction of atmospheric degradation data for POPs by gene expression programming

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Discovery of metabolite features for the modelling and analysis of high-resolution NMR spectra

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Generalized regression neural networks in prediction of drug stability

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Conformational sampling of bioactive molecules: a comparative study

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Statistical deconvolution of enthalpic energetic contributions to MHC-peptide binding affinity

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Application of support vector machine (SVM) for prediction toxic activity of different data sets

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure-pharmacokinetic relationships for drug clearance by using statistical learning methods

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Predictive QSAR modeling of HIV reverse transcriptase inhibitor TIBO derivatives.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

A novel quantitative structure-activity relationship method to predict the affinities of MT3 melatonin binding site

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of various benzodiazepine analogues of gamma-secretase inhibitors

25 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure activity relationship and pharmacophore studies of adenosine receptor A2B inhibitors

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

A new hybrid system of QSAR models for predicting bioconcentration factors (BCF).

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Rapid toxicity prediction of organic chemicals to Chlorella vulgaris using quantitative structure-activity relationships methods.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of fungicidal activities of rice blast disease based on least-squares support vector machines and project pursuit regression.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of some important physical properties of sulfur compounds using quantitative structure-properties relationships

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative Structure-Retention relationship study of the constituents of saffron aroma in SPME-GC-MS based on the projection pursuit regression method

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative analysis of electronic absorption spectroscopy by piecewise orthogonal signal correction and partial least square

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Serum metabolic profiling of abnormal savda by liquid chromatography/mass spectrometry

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of molecular diffusivity of pure components into air: a QSPR approach

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of retention indices of drugs based on immobilized artificial membrane chromatography using Projection Pursuit Regression and Local Lazy Regression

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Novel approaches to predict the retention of histidine-containing peptides in immobilized metal-affinity chromatography

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

3D-QSAR studies on chromone derivatives as HIV-1 protease inhibitors: application of molecular field analysis

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Research on QSPR for n-octanol-water partition coefficients of organic compounds based on genetic algorithms-support vector machine and genetic algorithms-radial basis function neural networks

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas based on the heuristic method, support vector machine and projection pursuit regression

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure-property relationship study for estimation of quantitative calibration factors of some organic compounds in gas chromatography

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Kinetic spectrophotometric determination of trace amounts of palladium by whole kinetic curve and a fixed time method using resazurine sulfide reaction

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

A general regression neural network.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative predictions of gas chromatography retention indexes with support vector machines, radial basis neural networks and multiple linear regression.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Simultaneous determination of vitamin B12 and its derivatives using some of multivariate calibration 1 (MVC1) techniques

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

QSPR analysis of air-to-blood distribution of volatile organic compounds.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of retention times for a large set of pesticides or toxicants based on support vector machine and the heuristic method

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Modeling the toxicity of chemicals to Tetrahymena pyriformis using heuristic multilinear regression and heuristic back-propagation neural networks.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure-activity relationship studies of a series of non-benzodiazepine structural ligands binding to benzodiazepine receptor

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Investigation of retention behaviour of non-steroidal anti-inflammatory drugs in high-performance liquid chromatography by using quantitative structure-retention relationships.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Orthogonal signal correction-partial least squares method for simultaneous spectrophotometric determination of cypermethrin and tetramethrin.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

QSPR modeling of hyperpolarizabilities.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure activity relationship model for predicting the depletion percentage of skin allergic chemical substances of glutathione.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Exploring molecular shape analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of ozone tropospheric degradation rate constants by projection pursuit regression.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

An accurate QSRR model for the prediction of the GCxGC-TOFMS retention time of polychlorinated biphenyl (PCB) congeners.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of binding affinities to beta1 isoform of human thyroid hormone receptor by genetic algorithm and projection pursuit regression.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Effect of the electronic and physicochemical parameters on the carcinogenesis activity of some sulfa drugs using QSAR analysis based on genetic-MLR and genetic-PLS.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

In silico screening of estrogen-like chemicals based on different nonlinear classification models.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

QSAR method for prediction of protein-peptide binding affinity: application to MHC class I molecule HLA-A*0201.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure-activity relationship (QSAR) of tacrine derivatives against acetylcholinesterase (AChE) activity using variable selections.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Combined genetic algorithm and multiple linear regression (GA-MLR) optimizer: Application to multi-exponential fluorescence decay surface.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Accurate quantitative structure-property relationship model of mobilities of peptides in capillary zone electrophoresis.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Local lazy regression: making use of the neighborhood to improve QSAR predictions

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Comparative QSAR modeling of CCR5 receptor binding affinity of substituted 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of standard Gibbs energies of the transfer of peptide anions from aqueous solution to nitrobenzene based on support vector machine and the heuristic method.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

QSAR study of 1,4-dihydropyridine calcium channel antagonists based on gene expression programming.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure-activity relationship models for prediction of sensory irritants (logRD50) of volatile organic chemicals.

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Quantitative structure-antitumor activity relationships of camptothecin analogues: cluster analysis and genetic algorithm-based studies

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2695261

Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships

1 September 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

Evaluation of Tubulointerstitial Lesions' Severity in Patients with Glomerulonephritides: An NMR-Based Metabonomic Study

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

21 January 2018

Support-vector networks

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

Least Squares Support Vector Machine Classifiers

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

QSAR study of neuraminidase inhibitors based on heuristic method and radial basis function network

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

QSAR Prediction of the Penetration of Drugs Across a Polydimethylsiloxane Membrane

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

QSAR Study of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls using the Heuristic Method and Support Vector Machine

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

Application of Correlation Ranking Procedure and Artificial Neural Networks in the Modeling of Liquid Chromatographic Retention Times (tR) of Various Pesticides

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

Prediction of quantitative calibration factors of some organic compounds in gas chromatography

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

QSPR Study of Fluorescence Wavelengths (λex/λem) Based on the Heuristic Method and Radial Basis Function Neural Networks

21 January 2018

1 reference

https://api.crossref.org/works/10.3390%2FIJMS10051978

Exploring three-dimensional quantitative structural activity relationship (3D-QSAR) analysis of SCH 66336 (Sarasar) analogues of farnesyltransferase inhibitors

21 January 2018

1 reference

12 December 2020

Prediction of toxicity of nitrobenzenes using ab initio and least squares support vector machines

1 reference

12 December 2020

2D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors

1 reference

12 December 2020

Molecular modeling studies of pyridopurinone derivatives--potential phosphodiesterase 5 inhibitors

1 reference

12 December 2020

Identifiers

DOI

10.3390/IJMS10051978

1 reference

20 August 2017

1 reference

20 August 2017

PubMed publication ID

19564933

1 reference