The calculation of polar surface area from first principles: An application of quantum chemical topology to drug design

ChemMedChem

Volumn 3, Issue 3, 2008, Pages 445-453

  Bytheway, Ian ^a   Darley, Michael G ^b   Popelier, Paul L A ^b  

^a Progen Pharmaceuticals Limited   (Australia)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Atoms in molecules (AIM); Drug design; Molecular modeling; Polar surface area (PSA); Quantum chemical topology (QCT)

Indexed keywords

DRUG; PROSTATE SPECIFIC ANTIGEN;

ALGORITHM; ARTICLE; CELL MEMBRANE PERMEABILITY; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; ELECTRON; METABOLISM; PHYSIOLOGY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY;

ALGORITHMS; CELL MEMBRANE PERMEABILITY; DRUG DESIGN; ELECTRONS; MODELS, MOLECULAR; PHARMACEUTICAL PREPARATIONS; PROSTATE-SPECIFIC ANTIGEN; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY;

EID: 48049095547     PISSN: 18607179     EISSN: 18607187     Source Type: Journal    
DOI: 10.1002/cmdc.200700262     Document Type: Article

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