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The Strathprints institutional repository is a digital archive of University of Strathclyde research outputs.

Strathprints serves world leading Open Access research by the University of Strathclyde, including research by the Strathclyde Institute of Pharmacy and Biomedical Sciences (SIPBS), where research centres such as the Industrial Biotechnology Innovation Centre (IBioIC), the Cancer Research UK Formulation Unit, SeaBioTech and the Centre for Biophotonics are based.

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

Palmer, David S. and Chuev, Gennady N. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) In silico screening of bioactive and biomimetic solutes using Integral Equation Theory. Current Pharmaceutical Design, 17 (17). pp. 1695-1708. ISSN 1381-6128

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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.