The utilization of the Monte Carlo technique for rational drug discovery

Mariya A. Toropova, Ivan Raška, Andrey A. Toropov, Maria Raškova

Research output: Contribution to journalArticle

Abstract

Quantitative structure - activity relationships (QSARs) are built up for three endpoints (i) blood-brain barrier permeability; (ii) butyrylcholinesterase (BChE) inhibitory activity; and (iii) for biological effect of antibacterial drugs. The models are based on utilization of the Monte Carlo technique. The CORAL software available on the Internet has been utilized for the calculations. The principles of validation of models together with principles of selection of potential therapeutic agents are suggested. An original version of the definition for the domain of applicability as well as the mechanistic interpretation of model calculated with the Monte Carlo technique are described. Advantages and disadvantages of the utilized approach are discussed.

Original languageEnglish
Pages (from-to)676-687
Number of pages12
JournalCombinatorial Chemistry and High Throughput Screening
Volume19
Issue number8
DOIs
Publication statusPublished - Sep 1 2016

Keywords

  • CORAL software
  • Domain of applicability
  • Monte Carlo method
  • QSAR
  • SMILES
  • Validation

ASJC Scopus subject areas

  • Drug Discovery
  • Computer Science Applications
  • Organic Chemistry

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