In silico screening of bioactive and biomimetic solutes using Integral Equation Theory

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

Research output: Contribution to journalArticle

14 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

Keywords

  • molecular integral equation theory
  • biomimetic solutes
  • in silico screening

Research Output

  • 14 Citations
  • 1 Speech

Computing intrinsic aqueous solubility of crystalline organic molecules

Palmer, D. & Fedorov, M., 4 Sep 2013.

Research output: Contribution to conferenceSpeech

Activities

  • 1 Participation in conference

Tools and Strategies to Find Chemical Probes for Your Protein - The Role of Computer-Aided Drug Discovery

David Palmer (Participant)

15 Nov 2013

Activity: Participating in or organising an event typesParticipation in conference

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