Ekaterina L. Ratkova

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

David Scott Palmer, Andrey I. Frolov, Ekaterina L. Ratkova et al. · Journal of Physics Condensed Matter · 2010 · 140 citations

Engineering, Experimental Thermodynamics, Simple Universal Method +22

An Accurate Prediction of Hydration Free Energies by Combination of Molecular Integral Equations Theory with Structural Descriptors

Ekaterina L. Ratkova, Gennady N. Chuev, Volodymyr P. Sergiievskyi et al. · The Journal of Physical Chemistry B · 2010 · 83 citations

Engineering, Chemical Analysis, Computational Chemistry +20

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Giulia Caron, Jan Kihlberg, Gilles H. Goetz et al. · ACS Medicinal Chemistry Letters · 2021 · 74 citations · Full text

Combinatorial Chemistry, Engineering, Chemical Biology +19

Hydration Thermodynamics Using the Reference Interaction Site Model: Speed or Accuracy?

Andrey I. Frolov, Ekaterina L. Ratkova, David Scott Palmer et al. · The Journal of Physical Chemistry B · 2011 · 62 citations

Engineering, Experimental Thermodynamics, Computational Chemistry +19

Toward a Universal Model To Calculate the Solvation Thermodynamics of Druglike Molecules: The Importance of New Experimental Databases

David Scott Palmer, Andrey I. Frolov, Ekaterina L. Ratkova et al. · Molecular Pharmaceutics · 2011 · 46 citations

Engineering, Computational Chemistry, Chemistry +16