In silico screening of bioactive and biomimetic solutes using molecular integral equation theory

David S. Palmer, Gennady N. Chuev, Ekaterina L. Ratkova, Maxim V. Fedorov

Research output: Contribution to journalReview articlepeer-review

18 Citations (Scopus)

Abstract

The Integral Equation Theory (IET) of Molecular Liquids is a theoretical framework for modelling solution phase behaviour that has recently found new applications in computational drug design. IET allows calculation of solvation thermodynamic parameters at significantly lower computational expense than explicit solvent simulations, but also provides information about the microscopic solvent structure that is not accessible by implicit continuum models. In this review we focus on recent advances in two fields of research using these methods: (i) calculation of the hydration free energies of bioactive molecules; (ii) modelling the aggregation of biomimetic molecules. In addition, we discuss sources of experimental solvation data for druglike molecules.

Original languageEnglish
Pages (from-to)1695-1708
Number of pages14
JournalCurrent Pharmaceutical Design
Volume17
Issue number17
DOIs
Publication statusPublished - Jun 2011
Externally publishedYes

Keywords

  • Cheminformatics
  • Drug discovery
  • Hydration free energy
  • Pharmacokinetics
  • QSPR
  • Reference interaction site model
  • RISM
  • Self-aggregation
  • Solubility

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