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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...
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
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Patch Clamp01:18

Patch Clamp

Many fundamental cell functions such as muscle contraction and nerve transmission rely on the electrical signals produced by the movement of positively and negatively charged ions across the cell membrane. One competent method to record current flowing across the whole cell or single ion channel is the patch-clamp technique.
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Related Experiment Video

Updated: May 15, 2026

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

The future of virtual compound screening.

Kathrin Heikamp1, Jürgen Bajorath

  • 1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.

Chemical Biology & Drug Design
|December 21, 2012
PubMed
Summary
This summary is machine-generated.

Virtual screening faces challenges with growing data and target information. Future work must improve accuracy and explore compound class-dependence for enhanced drug discovery.

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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

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Last Updated: May 15, 2026

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
06:26

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Published on: May 16, 2021

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
08:35

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Area of Science:

  • Computational chemistry
  • cheminformatics
  • drug discovery

Background:

  • Virtual screening (VS) is crucial for identifying drug candidates.
  • The field faces scalability issues due to exponential data growth and increased target information.

Purpose of the Study:

  • To provide a future perspective on virtual screening.
  • To highlight key challenges and opportunities in the field.
  • To stimulate discussion on the evolution of virtual screening.

Main Methods:

  • Review of current virtual screening methodologies.
  • Analysis of challenges in structure-based and ligand-based approaches.
  • Discussion of future research directions and potential solutions.

Main Results:

  • Computational efficiency is a key challenge, but not the only one.
  • Structure-based methods require improved scoring functions and energy calculations.
  • Ligand-based methods need further exploration of compound class-dependence and activity relationships.

Conclusions:

  • Virtual screening's value is significant but requires advancements.
  • Future development is essential in the post-genomic era.
  • Addressing these challenges will enhance the predictive power and applicability of virtual screening.