Fingal: A novel approach to geometric fingerprinting and a comparative study of its application to 3D-QSAR modelling

QSAR and Combinatorial Science

Volumn 24, Issue 4, 2005, Pages 480-484

  Brown, Nathan ^a   McKay, Ben ^a   Gasteiger, Johann ^a  

^a NONE

Author keywords

Graph Theory; Hash Key Fingerprints; Molecular Descriptors; Partial Least Squares; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; GEOMETRY; LEAST SQUARES APPROXIMATIONS; MOLECULAR GRAPHICS; THREE DIMENSIONAL COMPUTER GRAPHICS;

3D-QSAR; ALIGNMENT-FREE; COMPARATIVES STUDIES; GEOMETRIC INFORMATION; HASH-KEY FINGERPRINT; ITS APPLICATIONS; MOLECULAR DESCRIPTORS; PARTIAL LEAST-SQUARES; QSAR; QSAR MODELING;

GRAPH THEORY;

DOPAMINE 2 RECEPTOR BLOCKING AGENT; ESTROGEN RECEPTOR;

ALGORITHM; BINDING AFFINITY; CHEMICAL STRUCTURE; CONFERENCE PAPER; GEOMETRY; INTERMETHOD COMPARISON; METHODOLOGY; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING;

EID: 20544470856     PISSN: 1611020X     EISSN: None     Source Type: Journal    
DOI: 10.1002/qsar.200430923     Document Type: Conference Paper

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