Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
Affinity Chromatography01:03

Affinity Chromatography

Affinity chromatography is a powerful technique extensively utilized for separating and purifying specific biomolecules from complex mixtures. It capitalizes on the highly selective binding between an analyte and its counterpart, such as antibody-antigen interactions. The counterpart is immobilized on the stationary phase, forming an affinity column. The stationary phase typically consists of solid support, such as agarose or porous glass beads, immobilizing the affinity ligand. The mobile...
Atomic Absorption Spectroscopy: Lab01:21

Atomic Absorption Spectroscopy: Lab

For AAS measurements, samples must be introduced as clear solutions, often requiring extensive preliminary treatment to dissolve materials like soils, animal tissues, and minerals. Common methods for sample preparation include treatment with hot mineral acids, wet ashing, combustion in closed containers, high-temperature ashing, or fusion with reagents.
 Solutions containing organic solvents, such as low-molecular-mass alcohols, esters, or ketones, enhance absorbances by increasing nebulizer...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Correction to "Designing Heat-Resistant and Moldable Polyester Resin by the Integration of Machine Learning Models with Expert Knowledge".

ACS applied polymer materials·2025
Same author

An Attempt to Classify Elementary Reactions on the Basis of TS Motifs.

Molecular informatics·2025
Same author

Octanol/water partition coefficients estimated using retention times in reverse-phase liquid chromatography and calculated in silico as one of the determinant factors for pharmacokinetic parameter estimations of general chemical substances.

The Journal of toxicological sciences·2024
Same author

Screening and Validation of Odorants against Influenza A Virus Using Interpretable Regression Models.

ACS pharmacology & translational science·2023
Same author

Correction to "An Updated <i>In Silico</i> Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats".

Chemical research in toxicology·2022
Same author

Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features.

Molecular informatics·2022
Same journal

Bioactive Compounds and Mechanistic Insights of Chuanxiong Rhizoma and Angelicae Sinensis Radix in Endometriosis Treatment: A Network Pharmacology and Experimental Validation Study.

Current computer-aided drug design·2026
Same journal

Identification of Potential Compounds from Medicinal Plants using Molecular Docking and Molecular Dynamics Simulation with Special Reference to Autism Spectrum Disorder.

Current computer-aided drug design·2026
Same journal

Molecular Docking, Molecular Dynamics Simulation, DFT, and ADMET Prediction of 3-Carbonyl-3-Hydroxyl-Isoindolin-1-ones, Revealing Potential Inhibitors of MAO-B.

Current computer-aided drug design·2026
Same journal

Drug Repurposing Using Machine Learning and Deep Learning: A Systematic Literature Review.

Current computer-aided drug design·2026
Same journal

Augmented Chemical Language Meets Descriptor Space: A Hybrid Deep-learning Pipeline for Predicting Blood-brain Barrier Penetration of Drug-like Molecules.

Current computer-aided drug design·2026
Same journal

Integrating Network Pharmacology and Molecular Docking to Decipher the Anti-fibrotic Role of Fuzheng Xiezhuo Decoction via NLRP3/TNF-α/IL-6 Pathway in Renal Fibrosis.

Current computer-aided drug design·2026
See all related articles

Related Experiment Video

Updated: May 22, 2026

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
08:31

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

Advanced PLS Techniques in Chemoinformatics Studies.

Kiyoshi Hasegawa, Kimito Funatsu1

  • 1Department of Chemical System Engineering, University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan. funatsu@chemsys.t.u-tokyo.ac.jp.

Current Computer-Aided Drug Design
|April 21, 2010
PubMed
Summary
This summary is machine-generated.

This review explores advanced Partial Least Squares (PLS) methods for analyzing complex data in quantitative structure-activity/property relationships (QSAR/QSPR). It details algorithms and applications for molecular design using these powerful statistical tools.

More Related Videos

CorrelationCalculator and Filigree: Tools for Data-Driven Network Analysis of Metabolomics Data
07:11

CorrelationCalculator and Filigree: Tools for Data-Driven Network Analysis of Metabolomics Data

Published on: November 10, 2023

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Related Experiment Videos

Last Updated: May 22, 2026

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
08:31

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

CorrelationCalculator and Filigree: Tools for Data-Driven Network Analysis of Metabolomics Data
07:11

CorrelationCalculator and Filigree: Tools for Data-Driven Network Analysis of Metabolomics Data

Published on: November 10, 2023

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Area of Science:

  • Chemometrics
  • Statistical modeling
  • Computational chemistry

Background:

  • Multivariate statistical methods are crucial for analyzing quantitative structure-activity/property relationships (QSAR/QSPR).
  • Partial Least Squares (PLS) is a key method for handling numerous, collinear, and noisy variables (X) and multiple responses (Y).
  • PLS offers predictive regions and diagnostic plots, with ongoing evolution to address complex data structures.

Purpose of the Study:

  • To review five advanced Partial Least Squares (PLS) techniques.
  • To outline the algorithms of these advanced PLS methods with examples.
  • To demonstrate how to uncover data relationships for molecular design.

Main Methods:

  • Review of advanced Partial Least Squares (PLS) algorithms.
  • Analysis of multivariate data in QSAR/QSPR contexts.
  • Application examples for molecular design.

Main Results:

  • Detailed exposition of five advanced PLS techniques.
  • Illustrative examples showcasing the utility of these methods.
  • Guidance on leveraging data insights for molecular design.

Conclusions:

  • Advanced PLS methods provide robust tools for complex QSAR/QSPR data analysis.
  • Understanding inner data relations through PLS is vital for effective molecular design.
  • This review offers a practical guide to advanced PLS techniques and their applications.