reviewFrontiers in ChemistryApr 28, 2020GOLD OA

Structure-Based Virtual Screening: From Classical to Artificial Intelligence

EHEduardo Habib Bechelane MaiaLCLetícia C. AssisTATiago Alves de OliveiraAMAlisson Marques da SilvaAGAlex Gutterres Taranto

Federal University of São João del-Rei · Federal Center for Technological Education of Minas Gerais

PubMed
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Abstract

The drug development process is a major challenge in the pharmaceutical industry since it takes a substantial amount of time and money to move through all the phases of developing of a new drug. One extensively used method to minimize the cost and time for the drug development process is computer-aided drug design (CADD). CADD allows better focusing on experiments, which can reduce the time and cost involved in researching new drugs. In this context, structure-based virtual screening (SBVS) is robust and useful and is one of the most promising in silico techniques for drug design. SBVS attempts to predict the best interaction mode between two molecules to form a stable complex, and it uses scoring functions to…

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Topics & keywords

Topics
Keywords
  • Computer science
  • Virtual screening
  • Context (archaeology)
  • Software
  • Process (computing)
  • False positive paradox
  • Data mining
  • Drug discovery
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