Prediction of blood-brain partitioning: A model based on ab initio calculated quantum chemical descriptors

Journal of Molecular Graphics and Modelling

Volumn 26, Issue 8, 2008, Pages 1223-1236

  Van Damme, Sofie ^a   Langenaeker, Wilfried ^b   Bultinck, Patrick ^a  

^a GHENT UNIVERSITY   (Belgium)

^b Silicos NV   (Belgium)

Author keywords

Ab initio quantum chemical calculations; Blood brain partition coefficient; Drug transport; Statistical validation; Structure activity relationship

Indexed keywords

BLOOD; MOLECULAR BIOLOGY; QUANTUM CHEMISTRY; STATISTICAL METHODS; UNCERTAINTY ANALYSIS;

BLOOD-BRAIN PARTITION COEFFICIENT; DRUG TRANSPORT; QUANTUM CHEMICAL CALCULATIONS; STATISTICAL VALIDATION; STRUCTURE-ACTIVITY RELATIONSHIPS;

BRAIN MODELS;

AB INITIO CALCULATION; ARTICLE; BLOOD BRAIN BARRIER; MOLECULE; MULTIPLE LINEAR REGRESSION ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; REPRODUCIBILITY; VALIDATION PROCESS;

BIOLOGICAL TRANSPORT; BLOOD-BRAIN BARRIER; DRUG DESIGN; HUMANS; MODELS, THEORETICAL; QUANTUM THEORY; REGRESSION ANALYSIS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 43049117481     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2007.11.004     Document Type: Article

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