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

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

Prediction Intervals

Prediction Intervals

The interval estimate of any variable is known as the prediction interval. It helps decide if a point estimate is dependable.
However, the point estimate is most likely not the exact value of the population parameter, but close to it. After calculating point estimates, we construct interval estimates, called confidence intervals or prediction intervals. This prediction interval comprises a range of values unlike the point estimate and is a better predictor of the observed sample value, y.

End Point Prediction: Gran Plot

End Point Prediction: Gran Plot

A Gran plot is used to predict the equivalence volume or endpoint of a potentiometric or acid-base titration without reaching the endpoint. Typically, titration data is collected as a function of the titrant's volume up to a point less than the equivalence volume and then transformed into a linear format. The straight line is extended to the x-axis, indicating the necessary titrant volume to achieve the equivalence point.
For potentiometric titration, the Gran plot is created by plotting...

Sensitivity, Specificity, and Predicted Value

Sensitivity, Specificity, and Predicted Value

In healthcare diagnostics, laboratory tests play a crucial role in identifying and diagnosing a wide range of medical conditions. However, interpreting test results is not always straightforward. An abnormal test result does not always confirm the presence of a disease, just as a normal result does not guarantee its absence. To assess the reliability of these diagnostic tools, healthcare practitioners rely on two key statistical indicators: sensitivity and specificity.
Sensitivity is the...

Predicting Reaction Outcomes

Predicting Reaction Outcomes

Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...

Predicting Products: Substitution vs. Elimination

Predicting Products: Substitution vs. Elimination

When a nucleophile and an alkyl halide react, nucleophilic substitution and β-elimination reactions compete to generate products.
The following factors can influence the mechanisms competing against each other:

You might also read

Related Articles

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

Sort by

Same author

Mechanistic basis of teichoic acid transport by a gatekeeper flippase.

Nature communications·2026

Same author

Nested TMAPs to Visualize Billions of Molecules.

Journal of chemical information and modeling·2026

Same author

Assigning the stereochemistry of natural products by machine learning.

Journal of cheminformatics·2026

Same author

Correction to "Exploring Simple Drug Scaffolds from the GDB Chemical Space Reveals a Chiral Bicyclic Azepane with Potent Neuropharmacology".

Journal of medicinal chemistry·2026

Same author

Structures of ALG3/9/12 reveal the assembly logic of the N-glycan oligomannose core.

Nature chemical biology·2026

Same author

Mechanistic basis of teichoic acid transport by a gatekeeper flippase.

bioRxiv : the preprint server for biology·2026

Search research articles

Related Experiment Video

Updated: Feb 1, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

Web-Based Tools for Polypharmacology Prediction.

Mahendra Awale¹, Jean-Louis Reymond²

¹Department of Chemistry and Biochemistry, National Center of Competence in Research NCCR TransCure, University of Berne, Berne, Switzerland.

Methods in Molecular Biology (Clifton, N.J.)

|December 7, 2018

Summary

Understanding drug promiscuity (polypharmacology) is key for drug discovery. This review highlights web tools, including the polypharmacology browser (PPB), for analyzing small molecule interactions with multiple protein targets.

Keywords:

Drug–target interactions Molecular fingerprints Polypharmacology Similarity searching Target prediction

More Related Videos

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Published on: February 10, 2023

Navigating the Mass Spectrometry-Based Proteomic Data Using Free Computational Tools

Navigating the Mass Spectrometry-Based Proteomic Data Using Free Computational Tools

Published on: August 19, 2025

Related Experiment Videos

Last Updated: Feb 1, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Demonstration of the Sequence Alignment to Predict Across Species Susceptibility Tool for Rapid Assessment of Protein Conservation

Published on: February 10, 2023

Navigating the Mass Spectrometry-Based Proteomic Data Using Free Computational Tools

Navigating the Mass Spectrometry-Based Proteomic Data Using Free Computational Tools

Published on: August 19, 2025

Area of Science:

Computational chemistry and cheminformatics
Drug discovery and development
Pharmacology and toxicology

Background:

Drug promiscuity, or polypharmacology, describes a small molecule's capacity to bind multiple protein targets concurrently.
Comprehending polypharmacology is vital in drug discovery for enhancing drug efficacy, safety, and identifying novel therapeutic uses for existing medications.
Numerous computational methodologies have emerged over the last decade to investigate small molecule polypharmacology, with many accessible as web services.

Purpose of the Study:

To review existing web-based computational tools for studying small molecule polypharmacology, with a focus on ligand-based approaches.
To introduce and showcase the application of a newly developed polypharmacology browser (PPB).
To demonstrate PPB's utility in identifying off-target interactions for novel TRPV6 calcium channel inhibitors.

Main Methods:

Literature review of computational web tools for polypharmacology analysis.
Focus on ligand-based computational approaches.
Application of the developed polypharmacology browser (PPB) to a specific case study.

Main Results:

Several web tools for polypharmacology analysis, primarily ligand-based, are available.
The polypharmacology browser (PPB) was successfully developed and applied.
PPB facilitated the identification of secondary targets for a TRPV6 calcium channel inhibitor.

Conclusions:

Web-based computational tools, including PPB, are valuable resources for studying drug polypharmacology.
Understanding polypharmacology aids in optimizing drug candidates and exploring new therapeutic avenues.
The PPB is a practical tool for identifying off-target effects and potential side targets in drug discovery.