Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis

Bioorganic and Medicinal Chemistry

Volumn 16, Issue 10, 2008, Pages 5733-5742

  Michielan, Lisa ^a   Bacilieri, Magdalena ^a   Kaseda, Chosei ^b   Moro, Stefano ^a  

^a UNIVERSITY OF PADOVA   (Italy)

^b YAMATAKE CORPORATION   (Japan)

Author keywords

Aqueous solvation free energies; Molecular surface electrostatic potentials; Nonlinear response surface analysis (RSA); Pharmacokinetic profile; Quantitative structure property relationship (QSPR)

Indexed keywords

ORGANIC COMPOUND;

ARTICLE; ELECTRIC POTENTIAL; ENERGY TRANSFER; MODEL; NONLINEAR SYSTEM; PREDICTION; QUANTITATIVE STRUCTURE PROPERTY RELATION; RESPONSE SURFACE METHOD; SOLUBILITY; SOLVATION; SURFACE PROPERTY;

COMPUTER SIMULATION; ELECTROSTATICS; ORGANIC CHEMICALS; PREDICTIVE VALUE OF TESTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REPRODUCIBILITY OF RESULTS; SMALL MOLECULE LIBRARIES; SOLUBILITY; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 43749122558     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2008.03.064     Document Type: Article

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