Modeling the pharmacodynamics of passive membrane permeability

Journal of Computer-Aided Molecular Design

Volumn 25, Issue 11, 2011, Pages 1007-1017

  Swift, Robert V ^a   Amaro, Rommie E ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Homogenous solubility model; Implicit solvent; MINTA; Molecular mechanics; Passive membrane permeability

Indexed keywords

CHLORINE COMPOUNDS; CONFORMATIONS; FREE ENERGY; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULES; SOLVATION;

FREE ENERGY CHANGE; GLOBAL MINIMUM; HOMOGENOUS SOLUBILITY MODEL; IMPLICIT SOLVENTS; MEMBRANE PERMEABILITY; MINTA; PASSIVE MEMBRANE PERMEABILITY; SMALL MOLECULES; SOLUBILITY MODELS; SOLVATION FREE ENERGIES;

PHARMACODYNAMICS;

ALFENTANIL; ALPRENOLOL; ATENOLOL; CIMETIDINE; DILTIAZEM; METOPROLOL; NADOLOL; PINDOLOL; PROPRANOLOL; TERBUTALINE; VERAPAMIL;

ANALYTIC METHOD; ARTICLE; CALCULATION; CONFORMATION; DRUG STRUCTURE; INTERMETHOD COMPARISON; MEMBRANE PERMEABILITY; MONTE CARLO METHOD; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURAL PERMEABILITY RELATIONSHIP METHOD; SOLVATION;

EID: 84855207456     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9480-7     Document Type: Article

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