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Related Concept Videos

Drug Discovery: Overview01:26

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...
Genetic Screens02:46

Genetic Screens

Genetic screens are tools used to identify genes and mutations responsible for phenotypes of interest. Genetic screens help identify individuals or a group of people at risk of developing  genetic diseases and help them with early intervention, targeted therapy, and reproductive options.
Forward genetic screens
Forward or “classical” genetic screens involve creating random mutations in an organism’s DNA using radiation, mutagens, or insertion of additional bases, which result in visible changes...

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Related Experiment Video

Updated: Jul 10, 2026

Cost-Efficient Transcriptomic-Based Drug Screening
06:40

Cost-Efficient Transcriptomic-Based Drug Screening

Published on: February 23, 2024

Open-Sourced In Silico Drug Screening.

Audrey G Fikes1,2, Melissa C Srougi3,4

  • 1Chemistry of Life Program, NC State University, Raleigh, NC, USA. agfikes@ncsu.edu.

Methods in Molecular Biology (Clifton, N.J.)
|July 9, 2026
PubMed
Summary

Structure-based computer-aided drug design accelerates discovery by predicting molecule-protein interactions. This study presents an adaptable workflow for high-throughput screening using open-source tools, exemplified by NAD(P)H:quinone oxidoreductase1.

Keywords:
Drug discoveryDrug screeningIn silicoMolecular dockingOpen-sourceStructure–activity relationship modeling

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Drug-induced Sensitization of Adenylyl Cyclase: Assay Streamlining and Miniaturization for Small Molecule and siRNA Screening Applications
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Drug-induced Sensitization of Adenylyl Cyclase: Assay Streamlining and Miniaturization for Small Molecule and siRNA Screening Applications

Published on: January 27, 2014

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Last Updated: Jul 10, 2026

Cost-Efficient Transcriptomic-Based Drug Screening
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Drug-induced Sensitization of Adenylyl Cyclase: Assay Streamlining and Miniaturization for Small Molecule and siRNA Screening Applications
09:39

Drug-induced Sensitization of Adenylyl Cyclase: Assay Streamlining and Miniaturization for Small Molecule and siRNA Screening Applications

Published on: January 27, 2014

Area of Science:

  • Computational chemistry and chemical biology
  • Drug discovery and development
  • Bioinformatics and computational toxicology

Background:

  • Structure-based computer-aided drug design (SB-CAD) is crucial for chemical biologists.
  • SB-CAD predicts small molecule-protein interactions, accelerating drug discovery.
  • This method requires a target molecule's 3D structure and uses molecular docking.

Purpose of the Study:

  • To describe a structure-based computational approach for high-throughput ligand screening.
  • To utilize open-source software for screening chemical libraries.
  • To illustrate the workflow using NAD(P)H:quinone oxidoreductase1 (NQO1) as a target.

Main Methods:

  • Employing structure-based computational techniques.
  • Performing high-throughput in silico screening of chemical libraries.
  • Utilizing molecular docking to predict target-ligand interactions and binding energies.

Main Results:

  • The described workflow enables prediction of binding energies, non-covalent interactions, and intermolecular forces.
  • The method aids in identifying novel ligands and repurposing existing drugs.
  • The workflow is adaptable and requires minimal coding knowledge.

Conclusions:

  • Structure-based computational approaches significantly accelerate the drug discovery pipeline.
  • The presented workflow offers a practical method for ligand screening against targets like NQO1.
  • This approach supports rational drug design, optimization, and mechanism elucidation.