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Current Pharmaceutical Design

Editor-in-Chief

ISSN (Print): 1381-6128
ISSN (Online): 1873-4286

In Silico Screening of Bioactive and Biomimetic Solutes Using Molecular Integral Equation Theory

Author(s): David S. Palmer, Gennady N. Chuev, Ekaterina L. Ratkova and Maxim V. Fedorov

Volume 17, Issue 17, 2011

Page: [1695 - 1708] Pages: 14

DOI: 10.2174/138161211796355065

Price: $65

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.

Keywords: Reference interaction site model, RISM, solubility, drug discovery, pharmacokinetics, self-aggregation, hydration free energy, QSPR, cheminformatics, Integral Equation, solvation, biomimetic molecules, pharmacodynamic, polyfunctional, supramolecular, oscillations, algorithms, non-Coulombic, partially-linearized, forcefields, sampling, multigrid, partition coefficient, Gaussian fluctuations


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