Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations

Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies

(2019) Tiziana Ginex et al.   Future Medicinal Chemistry

Critical comparison of shake-flask, potentiometric and chromatographic methods for lipophilicity evaluation (log P o/w ) of neutral, acidic, basic, amphoteric, and zwitterionic drugs

(2018) Adriana Port et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments

(2018) Mehtap Işık et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations

(2017) William J. Zamora et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Generalized Born Solvation Model SM12

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Acidity and Hydrophobicity of Several New Potential Antitubercular Drugs: Isoniazid and Benzimidazole Derivatives

(2011) Clara Ràfols et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies

(2010) Ignacio Soteras et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Frog2: Efficient 3D conformation ensemble generator for small compounds

(2010) M. A. Miteva et al.   NUCLEIC ACIDS RESEARCH

On the Performance of Continuum Solvation Methods. A Comment on “Universal Approaches to Solvation Modeling”

(2009) Andreas Klamt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Performance of the IEF-MST Solvation Continuum Model in a Blind Test Prediction of Hydration Free Energies†

(2009) Ignacio Soteras et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds

(2008) Raimund Mannhold et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach

(2008) Thomas Kloss et al.   JOURNAL OF PHYSICAL CHEMISTRY B