(Q31118738)

29 June 2017

title

Evolution of PLS for Modeling SAR and omics Data (English)

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29 June 2017

2

Kimito Funatsu

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29 June 2017

Kiyoshi Hasegawa

1

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29 June 2017

language of work or name

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28 November 2012

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29 June 2017

published in

Molecular Informatics

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29 June 2017

volume

31

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29 June 2017

issue

11-12

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29 June 2017

page(s)

766-775

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Regression methods for developing QSAR and QSPR models to predict compounds of specific pharmacodynamic, pharmacokinetic and toxicological properties.

29 June 2017

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Free-energy force-field three-dimensional quantitative structure-activity relationship analysis of a set of p38-mitogen activated protein kinase inhibitors.

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Exploration of a binding mode of indole amide analogues as potent histone deacetylase inhibitors and 3D-QSAR analyses

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Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as new strategy for the prediction of the activity of human A(3) adenosine receptor antagonists

21 January 2018

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3D-QSAR comparative molecular field analysis on opioid receptor antagonists: pooling data from different studies

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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

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Non-linear modeling and chemical interpretation with aid of support vector machine and regression

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Nonlinear partial least squares modeling of phenyl alkylamines with the monoamine oxidase inhibitory activities.

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Quantitative structure--activity relationships of the synthetic substrates for elastase enzyme using nonlinear partial least squares regression.

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Chemometric analysis of soil pollution data using the Tucker N-way method

21 January 2018

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New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS.

21 January 2018

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Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface

21 January 2018

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Drug design using comparative molecular surface analysis

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Novel, customizable scoring functions, parameterized using N-PLS, for structure-based drug discovery.

21 January 2018

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QSAR models for the human H(+)/peptide symporter, hPEPT1: affinity prediction using alignment-independent descriptors

21 January 2018

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Megavariate analysis of environmental QSAR data. Part II--investigating very complex problem formulations using hierarchical, non-linear and batch-wise extensions of PCA and PLS.

21 January 2018

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Orthogonal PLS (OPLS) Modeling for Improved Analysis and Interpretation in Drug Design

21 January 2018

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Data integration in plant biology: the O2PLS method for combined modeling of transcript and metabolite data

21 January 2018

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Classification using partial least squares with penalized logistic regression

21 January 2018

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GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists.

21 January 2018

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OPLS discriminant analysis: combining the strengths of PLS-DA and SIMCA classification

21 January 2018

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Hierarchical PLS Modeling for Predicting the Binding of a Comprehensive Set of Structurally Diverse Protein−Ligand Complexes

21 January 2018

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3D-QSAR studies of Checkpoint Kinase Weel inhibitors based on molecular docking, CoMFA and CoMSIA

8 April 2023

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Categorical QSAR models for skin sensitization based on local lymph node assay measures and both ground and excited state 4D-fingerprint descriptors

8 April 2023

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Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA

8 April 2023

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3D QSAR studies of AChE inhibitors based on molecular docking scores and CoMFA

8 April 2023

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O2-PLS, a two-block (X-Y) latent variable regression (LVR) method with an integral OSC filter

8 April 2023

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201200090

Three-block bi-focal PLS (3BIF-PLS) and its application in QSAR

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201200090

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

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201200090

Non-linear projection to latent structures revisited: the quadratic PLS algorithm

8 April 2023

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201200090

8 April 2023

Identifiers

DOI

10.1002/MINF.201200090

1 reference

29 June 2017

1 reference