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Drug Discovery: Overview

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...

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Related Experiment Video

Updated: Sep 12, 2025

High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses

High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses

Published on: May 5, 2014

A Structure-Based Computational Pipeline for Broad-Spectrum Antiviral Discovery.

Maria A Castellanos¹, Alexander M Payne^1,2, Jenke Scheen³

¹Computational and Systems Biology Program, Memorial Sloan Kettering Cancer Center, New York, NY, USA.

Biorxiv : the Preprint Server for Biology

|August 6, 2025

Summary

Developing broad-spectrum antivirals is crucial for pandemic preparedness. A new computational pipeline rapidly identifies and evaluates inhibitors against multiple viruses, accelerating drug discovery for emerging threats.

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Last Updated: Sep 12, 2025

High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses

High-throughput Screening for Broad-spectrum Chemical Inhibitors of RNA Viruses

Published on: May 5, 2014

Assays for the Identification of Novel Antivirals against Bluetongue Virus

Assays for the Identification of Novel Antivirals against Bluetongue Virus

Published on: October 11, 2013

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 virology
Drug discovery
Infectious diseases

Background:

Emerging viruses with pandemic potential necessitate rapid antiviral development.
Traditional drug discovery pipelines are lengthy, highlighting the need for accelerated strategies.
Broad-spectrum antivirals targeting multiple viral families and variants are essential.

Purpose of the Study:

To present a structure-based computational pipeline for identifying and evaluating broad-spectrum antiviral inhibitors.
To support spectrum breadth assessment and prioritization in lead optimization.
To accelerate the discovery of antiviral therapies for current and emerging viruses.

Main Methods:

An automated search for viral sequences related to a target construct.
Pose prediction using available structural data.
Scoring of protein-ligand complexes to estimate antiviral activity breadth using the drugforge package.

Main Results:

Retrospective evaluation on SARS-CoV-2 and MERS-CoV main protease (Mpro) showed predictive power for binding affinities.
Screening of SARS-CoV-2 Mpro inhibitors against various coronaviruses demonstrated potential for broad-spectrum activity assessment.
The pipeline successfully identified and evaluated broad-spectrum inhibitors.

Conclusions:

The developed computational pipeline accelerates the identification of broad-spectrum antiviral therapies.
This approach aids in global preparedness for future viral outbreaks.
Structure-based drug design is a viable strategy for rapid antiviral discovery.