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

Ligand Binding Sites

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...

Ligand Binding Sites

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...

You might also read

Related Articles

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

Sort by

Same author

SHREC 2025: Protein surface shape retrieval including electrostatic potential.

Computers & graphics·2026

Same author

The Orphanet Nomenclature and Classification of Rare Diseases for Improved Patient Recognition and Data Interoperability: Qualitative and Quantitative Analysis.

JMIR medical informatics·2026

Same author

PP-MAPS: Dynamic Pharmacophore Signatures of Protein-Peptide Interfaces from Molecular Dynamics Trajectories.

Journal of chemical information and modeling·2026

Same author

Rational design and synthesis of a heterocycle scaffold for DNMT3A inhibition.

Bioorganic chemistry·2026

Same author

Comparing Empirical and Physics-Based Models of Intermolecular Dispersion and Repulsion Energies.

Journal of chemical theory and computation·2026

Same author

Mapping the inhibition landscape of P-glycoprotein via conformational ensemble docking.

Scientific reports·2026

Search research articles

Related Experiment Video

Updated: Jul 13, 2026

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

Published on: April 3, 2026

Free resources to assist structure-based virtual ligand screening experiments.

Bruno O Villoutreix¹, Nicolas Renault, David Lagorce

¹INSERM U648, University Paris V, 45 rue des Sts Peres, 75006 Paris, France. bruno.villoutreix@univ-paris5.fr

Current Protein & Peptide Science

|August 19, 2007

Summary

This review highlights free, web-based computational tools for structure-based virtual ligand screening (SB-VLS). These resources accelerate the identification and optimization of potential drug compounds, aiding researchers in drug discovery.

More Related Videos

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Related Experiment Videos

Last Updated: Jul 13, 2026

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

Published on: April 3, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Area of Science:

Computational chemistry
Structural bioinformatics
Chemoinformatics

Background:

Growing availability of macromolecular structures and small molecule databases necessitates efficient computational drug discovery methods.
Structure-based virtual ligand screening (SB-VLS) is a key approach for identifying potential drug candidates.
Numerous free web-based tools exist to support SB-VLS projects.

Purpose of the Study:

To review and provide access to over 350 free web-based computational tools for structure-based virtual ligand screening (SB-VLS).
To cover essential aspects of SB-VLS, including target characterization, pocket prediction, docking, and ADME/tox prediction.
To assist researchers in rapidly and cost-effectively identifying novel hit compounds.

Main Methods:

Compilation and curation of over 350 URLs for free SB-VLS tools.
Categorization of tools into structural bioinformatics (macromolecule analysis) and chemoinformatics (drug decision-making).
Inclusion of resources for in silico ADME/tox prediction, compound collections, homology modeling, and docking.

Main Results:

A comprehensive list of free computational resources for SB-VLS is presented.
The review covers a wide range of tools essential for the drug discovery pipeline.
Several recent success stories using these free methods are reported.

Conclusions:

Free computational tools significantly facilitate rapid and cost-effective identification of new hit compounds.
This review serves as a valuable resource for researchers seeking to leverage SB-VLS in their projects.
The curated list of URLs will be regularly updated to ensure continued utility.