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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...

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

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Published on: May 16, 2021

Novel strategy for three-dimensional fragment-based lead discovery.

Haoliang Yuan1, Tao Lu, Ting Ran

  • 1Laboratory of Molecular Design and Drug Discovery, School of Basic Science, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, China.

Journal of Chemical Information and Modeling
|March 29, 2011
PubMed
Summary

This study introduces a novel 3D fragment-based drug design strategy. It enables efficient lead discovery by linking and merging 3D fragments, validated against tumor targets like CDK2 and c-Met.

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Last Updated: Jun 3, 2026

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

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

Published on: May 16, 2021

NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
09:19

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Published on: June 4, 2021

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
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Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

Area of Science:

  • Medicinal Chemistry
  • Computational Drug Discovery

Background:

  • Fragment-based drug design (FBDD) is a promising lead discovery approach.
  • Practical challenges hinder the widespread application of FBDD.

Purpose of the Study:

  • To present a novel, practical strategy for three-dimensional (3D) lead discovery.
  • To demonstrate the utility of this strategy in identifying potential drug leads.

Main Methods:

  • Deconstructing known inhibitors into 3D fragments while preserving spatial information.
  • Linking and merging these 3D fragments to construct new molecules.
  • Evaluating fragment conformational changes using root-mean-square deviation (rmsd).

Main Results:

  • Generated diverse 3D fragments with retained spatial positions and orientations.
  • Successfully linked and merged fragments, maintaining original binding modes.
  • Validated the strategy on CDK2 and c-Met tumor targets, identifying potential leads.

Conclusions:

  • The presented 3D FBDD strategy is practical and effective for lead discovery.
  • This approach facilitates the identification of novel drug leads against various targets.
  • The method shows potential for advancing drug discovery pipelines.