Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

You might also read

Related Articles

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

Sort by

Same author

Smartphone-based Detection of Group A Streptococcal Pharyngitis in Ugandan Children: A Pilot Study.

The Pediatric infectious disease journal·2026

Same author

Avoiding drug residues: a multivariate approach to estimating withdrawal intervals in edible tissues of goats following extra label administration of flunixin meglumine.

Frontiers in veterinary science·2026

Same author

Validation of a Machine Learning Model for Predicting Postmastectomy Radiotherapy Recommendation Following Immediate Breast Reconstruction.

Plastic and reconstructive surgery. Global open·2025

Same author

CaseReportBench: An LLM Benchmark Dataset for Dense Information Extraction in Clinical Case Reports.

Proceedings of machine learning research·2025

Same author

Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery.

Journal of chemical information and modeling·2025

Same author

Natural language processing for local, regional, and distant breast cancer relapse identification in pathology reports.

Breast cancer research and treatment·2025

Same journal

Regulatory Effects of Cooperativity and Signal Profile on Adaptive Dynamics in Incoherent Feedforward Loop Networks.

In silico biology·2025

Same journal

scAN1.0: A reproducible and standardized pipeline for processing 10X single cell RNAseq data.

In silico biology·2023

Same journal

Modelling speciation: Problems and implications.

In silico biology·2022

Same journal

Where Do CABs Exist? Verification of a specific region containing concave Actin Bundles (CABs) in a 3-Dimensional confocal image.

In silico biology·2022

Same journal

Network analysis of host-pathogen protein interactions in microbe induced cardiovascular diseases.

In silico biology·2022

Same journal

Multiscale modeling of tumor response to vascular endothelial growth factor (VEGF) inhibitor.

In silico biology·2022

See all related articles

Search research articles

Related Experiment Video

Updated: May 23, 2026

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

ChemModLab: a web-based cheminformatics modeling laboratory.

Jacqueline M Hughes-Oliver¹, Atina D Brooks, William J Welch

¹Department of Statistics, North Carolina State University, Raleigh, NC, USA. hughesol@ncsu.edu

In Silico Biology

|April 6, 2012

Summary

This summary is machine-generated.

ChemModLab is a free, web-based toolbox for building and assessing quantitative structure-activity relationships (QSARs). It integrates cheminformatics, diverse modeling methods, and validation tools for researchers to develop and benchmark QSAR models efficiently.

More Related Videos

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Related Experiment Videos

Last Updated: May 23, 2026

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Area of Science:

Computational chemistry
Cheminformatics
Drug discovery

Background:

Quantitative structure-activity relationships (QSARs) are crucial for predicting biological activity.
Existing QSAR tools often lack flexibility or comprehensive validation methods.
The need for integrated, accessible platforms for QSAR modeling is significant.

Purpose of the Study:

To introduce ChemModLab, a novel, web-based toolbox for QSAR model development and assessment.
To provide researchers with a flexible and comprehensive platform for QSAR analysis.
To facilitate the benchmarking and comparison of different QSAR methodologies and descriptors.

Main Methods:

Utilizes a cheminformatic front end (PowerMV) for molecular descriptor calculation and visualization.
Integrates a wide array of statistical methodologies for model fitting and validation.
Leverages the open-source R platform for seamless integration of diverse QSAR modeling approaches.

Main Results:

ChemModLab demonstrates the ability to build and assess QSAR models using various biological responses and modeling techniques.
The platform effectively handles user-defined descriptors, offering unlimited comparison capabilities.
Performance evaluation shows variations in QSAR model quality and computational demands across different methods.

Conclusions:

ChemModLab offers a free, web-based, and user-friendly solution for QSAR research.
The toolbox empowers researchers to develop, validate, and benchmark QSAR models with diverse datasets and methods.
It fosters collaboration through optional public data sharing and provides tools for analyzing model-derived molecular diversity.