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Related Concept Videos

Drug Discovery: Overview01:26

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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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The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
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Receptor-based virtual screening protocol for drug discovery.

Nuno M F S A Cerqueira1, Diana Gesto1, Eduardo F Oliveira1

  • 1UCIBIO, REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal.

Archives of Biochemistry and Biophysics
|June 6, 2015
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Summary

Computational aided drug design (CADD) accelerates drug discovery by using virtual screening to identify potential drug candidates. This review details receptor-based virtual screening, its stages, and practical challenges to improve efficiency.

Keywords:
Drug discoveryMolecular dockingScoring functionsSearch algorithmsVirtual screening

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Area of Science:

  • Medicinal Chemistry
  • Pharmacology
  • Computational Biology

Background:

  • Computational aided drug design (CADD) is integral to modern drug discovery, reducing costs and timelines.
  • Virtual screening (VS) is a primary CADD tool for identifying drug candidates from large chemical libraries against specific protein targets.

Purpose of the Study:

  • To provide a comprehensive overview of receptor-based virtual screening (RBVS).
  • To highlight the importance and practical aspects of RBVS in drug discovery and development.

Main Methods:

  • Review of the receptor-based virtual screening process.
  • Analysis of the key stages within a virtual screening campaign.
  • Identification of strengths, limitations, and practical challenges.

Main Results:

  • RBVS is a powerful technique for lead identification.
  • Understanding the stages and practical issues is crucial for successful VS campaigns.
  • Addressing practical challenges enhances the reliability and efficiency of VS.

Conclusions:

  • Receptor-based virtual screening is a vital component of contemporary drug discovery.
  • Practical considerations are critical for optimizing virtual screening workflows.
  • This review offers insights into improving the application of VS in pharmaceutical research.