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Structure-Based Virtual Screening: From Classical to Artificial Intelligence.

Eduardo Habib Bechelane Maia1,2, Letícia Cristina Assis1, Tiago Alves de Oliveira2

  • 1Laboratory of Pharmaceutical Medicinal Chemistry, Federal University of São João Del Rei, Divinópolis, Brazil.

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|May 16, 2020
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Summary
This summary is machine-generated.

Computer-aided drug design (CADD), particularly structure-based virtual screening (SBVS), accelerates pharmaceutical research by reducing time and costs. This review explores CADD tools and techniques for efficient drug discovery.

Keywords:
SBVScomputer-aided drug designconsensus virtual screeninghomology modelingscoring functions

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Area of Science:

  • Computational chemistry and cheminformatics
  • Drug discovery and development
  • Structural biology

Background:

  • The pharmaceutical industry faces significant time and cost challenges in drug development.
  • Computer-Aided Drug Design (CADD) offers a solution by optimizing experimental focus.
  • Structure-Based Virtual Screening (SBVS) is a key in silico technique within CADD.

Purpose of the Study:

  • To provide an overview of CADD's role in SBVS for drug discovery.
  • To discuss challenges, supporting tools, and current techniques in CADD-driven SBVS.
  • To highlight the importance of SBVS in reducing drug development time and cost.

Main Methods:

  • Review of existing literature on CADD and SBVS methodologies.
  • Analysis of scoring functions' impact on SBVS accuracy.
  • Exploration of consensus virtual screening (CVS) and homology modeling.

Main Results:

  • CADD, especially SBVS, significantly reduces experimental costs and timelines in drug discovery.
  • Scoring functions are critical for the success of SBVS.
  • Consensus virtual screening (CVS) enhances SBVS accuracy and reduces false positives.

Conclusions:

  • SBVS is a powerful in silico approach for efficient drug design.
  • Availability of 3D protein structures (via databases or homology modeling) is essential for SBVS.
  • CADD tools and techniques, including CVS, are vital for accelerating the drug development process.