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

Antidotes01:17

Antidotes

Antidotes are medicinal substances used to counteract the harmful effects of toxins or drugs in the body. They function in various ways, each uniquely designed to combat specific toxic compounds.
Specific antidotes operate by inhibiting the enzymes that control biochemical pathways, reducing the production of harmful metabolites.
An example of an antidote is atropine, which counteracts the detrimental effects of cholinesterase inhibitors. It achieves this by deactivating muscarinic receptors,...
Classification of Titrimetric Analysis Based on Reaction Types01:01

Classification of Titrimetric Analysis Based on Reaction Types

Titrimetric analysis in solution chemistry involves measuring the volume of solutions and is often called volumetric analysis. The standard solution of known concentration in the burette is called the titrant, whereas the solution of unknown concentration in the flask is called the analyte, or titrand. Titrimetric analyses can be classified into four types based on the reactions between the titrant and analyte.
Titrations between an acid and a base lead to neutralization reactions that form...
Toxidromes: Clinical Features01:30

Toxidromes: Clinical Features

Toxidromes are specific patterns of symptoms resulting from toxic substance exposure. They help in the identification and treatment of poisoning. The symptoms of each toxidrome group indicate poisoning by a certain class of chemicals or drugs.1. Sympathomimetic: Stimulates the sympathetic nervous system. Symptoms include agitation, increased heart rate (HR), blood pressure (BP), respiratory rate (RR), temperature, and pupil size. Drugs like cocaine and amphetamines, along with tremors and...

You might also read

Related Articles

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

Sort by
Same author

Antigen-Pulsed Dendritic Cell-Derived Dexosomes Induce a Robust Th1-Biased Antigen-Specific Humoral and Cellular Immunity in Mice against Latent <i>Mycobacterium tuberculosis</i> Antigen <i>Rv2626c</i>.

ACS infectious diseases·2026
Same author

QSPR modeling and multi-criteria ranking of antiviral drugs using degree-based topological indices, artificial neural networks, and TOPSIS.

Computational biology and chemistry·2026
Same author

Exploring topological indices and power curve fitting models for predicting heat of formation in magnesium aluminate network.

Scientific reports·2026
Same author

Hybrid PANI/UiO-66 Thin Film Nanocomposite Membranes with Enhanced Affinity for Heavy-Metal Removal from Drinking Water.

Membranes·2026
Same author

Propylparaben exposure induces hematobiochemical alterations, genotoxicity oxidative stress and apoptosis in Labeo rohita.

Veterinary research communications·2026
Same author

Use of radiograph scoring systems to assess pulmonary disease severity in patients with COVID-19 pneumonia.

World journal of critical care medicine·2026

Related Experiment Video

Updated: Jul 1, 2026

A Strategy to Identify Compounds that Affect Cell Growth and Survival in Cultured Mammalian Cells at Low-to-Moderate Throughput
12:22

A Strategy to Identify Compounds that Affect Cell Growth and Survival in Cultured Mammalian Cells at Low-to-Moderate Throughput

Published on: September 22, 2019

8.9K

A quantitative study of cytotoxic compounds using graph based descriptors and machine learning.

Shabbir Ahmad1, Sana Javed1, Sadia Khalid1

  • 1Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Pakistan.

Scientific Reports
|January 12, 2026
PubMed
Summary

Predicting drug properties like Topological Polar Surface Area (Top_PSA) is crucial for cancer drug development. This study shows robust preprocessing and LASSO regression effectively predict Top_PSA using molecular descriptors.

Keywords:
Cytotoxic drugsLasso regressionMachine learningMolecular descriptorsOutlier adjustment.Principal component analysis (PCA)Regression modelsRidge regressionTopological indices

More Related Videos

High-Content Screening Assay for the Identification of Antibody-Dependent Cellular Cytotoxicity Modifying Compounds
13:59

High-Content Screening Assay for the Identification of Antibody-Dependent Cellular Cytotoxicity Modifying Compounds

Published on: August 18, 2023

2.7K
Quantifying Antibody-Dependent Cellular Cytotoxicity in a Tumor Spheroid Model: Application for Drug Discovery
13:19

Quantifying Antibody-Dependent Cellular Cytotoxicity in a Tumor Spheroid Model: Application for Drug Discovery

Published on: April 26, 2024

3.7K

Related Experiment Videos

Last Updated: Jul 1, 2026

A Strategy to Identify Compounds that Affect Cell Growth and Survival in Cultured Mammalian Cells at Low-to-Moderate Throughput
12:22

A Strategy to Identify Compounds that Affect Cell Growth and Survival in Cultured Mammalian Cells at Low-to-Moderate Throughput

Published on: September 22, 2019

8.9K
High-Content Screening Assay for the Identification of Antibody-Dependent Cellular Cytotoxicity Modifying Compounds
13:59

High-Content Screening Assay for the Identification of Antibody-Dependent Cellular Cytotoxicity Modifying Compounds

Published on: August 18, 2023

2.7K
Quantifying Antibody-Dependent Cellular Cytotoxicity in a Tumor Spheroid Model: Application for Drug Discovery
13:19

Quantifying Antibody-Dependent Cellular Cytotoxicity in a Tumor Spheroid Model: Application for Drug Discovery

Published on: April 26, 2024

3.7K

Area of Science:

  • Computational Chemistry
  • Medicinal Chemistry
  • Drug Discovery

Background:

  • Cytotoxic drugs are vital for cancer treatment but have narrow therapeutic indices and significant side effects.
  • Understanding physicochemical properties, such as Topological Polar Surface Area (Top_PSA), is essential for predicting drug absorption, distribution, and permeability.
  • Top_PSA is a key indicator for membrane transport, passive diffusion, and blood-brain barrier penetration.

Purpose of the Study:

  • To evaluate graph-theoretical and molecular descriptors as predictors of RDKit/Mordred-calculated Top_PSA values for diverse cytotoxic agents.
  • To compare different data preprocessing and feature selection strategies for Quantitative Structure-Activity Relationship (QSAR) modeling.
  • To identify the most effective modeling approaches for accurate Top_PSA prediction.

Main Methods:

  • Calculated 58 molecular descriptors for 156 structure-diverse cytotoxic agents.
  • Applied five preprocessing schemes: direct fitting, PCA, robust scaling, outlier identification/elimination, and VIF-based feature selection.
  • Utilized linear, LASSO, and ridge regression models with k-fold cross-validation.
  • Analyzed LASSO coefficients to identify significant contributing factors to Top_PSA.

Main Results:

  • Robust scaling combined with LASSO regression yielded the best predictive performance, demonstrating effectiveness in handling heteroscedasticity and multicollinearity.
  • Principal Component Analysis (PCA) offered similar predictive accuracy but reduced interpretability.
  • VIF-based pruning was less effective than other methods.
  • Significant factors influencing Top_PSA included heteroatom content, hydrogen-bonding capacity, and electronegativity-weighted indices.

Conclusions:

  • Robust preprocessing and sparsity-inducing regularization (LASSO) are highly recommended for QSAR studies involving numerous descriptors.
  • Clear computational pipelines are vital for reliable Top_PSA predictions.
  • The study provides practical guidance on preprocessing, feature selection, and model selection in QSAR workflows.