QSAR models based on isomorphic and nonisomorphic data fusion for predicting the blood brain barrier permeability

Journal of Computational Chemistry

Volumn 28, Issue 7, 2007, Pages 1252-1260

  Cuadrado, Manuel Urbano ^a   Ruiz, Irene Luque ^b   Goṕmez Nieto, Miguel Ángel ^b  

^a INSTITUTE OF CHEMICAL RESEARCH OF CATALONIA ICIQ   (Spain)

^b UNIVERSITY OF CÓRDOBA   (Spain)

Author keywords

Blood brain barrier parameter; Extended maximum common subgraph; Isomorphism detection; QSAR; Topological invariants

Indexed keywords

BLOOD; BRAIN; ERROR ANALYSIS; GRAPH THEORY; MECHANICAL PERMEABILITY; REGRESSION ANALYSIS;

BLOOD BRAIN BARRIER PERMEABILITY (BBBP); EXTENDED MAXIMUM COMMON SUBGRAPH (EMCS); ISOMORPHISM DETECTION; NUCLEUS SUBSTITUENTS; QSAR; TOPOLOGICAL INVARIANTS;

DATA FUSION;

ARTICLE; BLOOD BRAIN BARRIER; CHEMICAL STRUCTURE; CONFORMATION; METABOLISM; PERMEABILITY; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

BLOOD-BRAIN BARRIER; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PERMEABILITY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 34247547485     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20671     Document Type: Article

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