Literature DB >> 27477460

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

Lennart Eriksson1, Josefin Rosén2, Erik Johansson3, Johan Trygg4.   

Abstract

Partial least squares (PLS) regression is a flexible data analytical approach, which can be made even more versatile and useful by various modifications. In this article we describe the extension into orthogonal PLS modeling, in terms of two new methods, called OPLS and O2PLS, with similar prediction capacity but improved model interpretation.
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Entities:  

Keywords:  Interpretability; Latent variables; Orthogonal variation; Predictive variation

Year:  2012        PMID: 27477460     DOI: 10.1002/minf.201200158

Source DB:  PubMed          Journal:  Mol Inform        ISSN: 1868-1743            Impact factor:   3.353


  4 in total

1.  GC-MS metabolomics revealed protocatechuic acid as a cytotoxic and apoptosis-inducing compound from black rice brans.

Authors:  Nancy Dewi Yuliana; Mirna Zena Tuarita; Alfi Khatib; Farida Laila; Sukarno Sukarno
Journal:  Food Sci Biotechnol       Date:  2020-02-07       Impact factor: 2.391

2.  Block-wise Exploration of Molecular Descriptors with Multi-block Orthogonal Component Analysis (MOCA).

Authors:  Sebastian Schmidt; Michael Schindler; Lennart Eriksson
Journal:  Mol Inform       Date:  2021-12-08       Impact factor: 4.050

3.  Biogeography shaped the metabolome of the genus Espeletia: a phytochemical perspective on an Andean adaptive radiation.

Authors:  Guillermo F Padilla-González; Mauricio Diazgranados; Fernando B Da Costa
Journal:  Sci Rep       Date:  2017-08-18       Impact factor: 4.379

Review 4.  Metabolomics in infectious diseases and drug discovery.

Authors:  Vivian Tounta; Yi Liu; Ashleigh Cheyne; Gerald Larrouy-Maumus
Journal:  Mol Omics       Date:  2021-06-14
  4 in total

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