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

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

Volume: 17 Issue: 17

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

Affiliation:

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

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.

Cite this article as:

S. Palmer David, N. Chuev Gennady, L. Ratkova Ekaterina and V. Fedorov Maxim, In Silico Screening of Bioactive and Biomimetic Solutes Using Molecular Integral Equation Theory, Current Pharmaceutical Design 2011; 17 (17) . https://dx.doi.org/10.2174/138161211796355065