Spatial chemical distance based on atomic property fields

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 3, 2010, Pages 173-182

  Grigoryan, A V ^a   Kufareva, I ^a   Totrov, M ^b   Abagyan, R A ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b MOLSOFT LLC   (United States)

Author keywords

Atomic property fields (APF); Chemical distance; Chemical similarity; Internal coordinates mechanics (ICM); Quantitative structure property relationship; Spatial alignment

Indexed keywords

ATOMS; COMPLEXATION; LEAST SQUARES APPROXIMATIONS; PROTEINS;

ATOMIC PROPERTIES; ATOMIC PROPERTY FIELD; CHEMICAL DISTANCES; CHEMICAL SIMILARITY; DISTANCE MEASURE; DISTANCE-BASED; INTERNAL COORDINATE MECHANIC; INTERNAL COORDINATES; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; SPATIAL ALIGNMENT;

LIGANDS;

AREA UNDER THE CURVE; ARTICLE; ATOMIC PROPERTY FIELD; BINDING AFFINITY; CALCULATION; CHEMICAL PARAMETERS; CHEMICAL STRUCTURE; ELECTRONEGATIVITY; HYDROGEN BOND; HYDROGEN BOND ACCEPTOR; HYDROGEN BOND DONOR; LIGAND BINDING; LIPOPHILICITY; MEASUREMENT; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROTEIN LIGAND COMPLEX; RECEIVER OPERATING CHARACTERISTIC; SPATIAL CHEMICAL DISTANCE; SURFACE CHARGE; TANIMOTO COEFFICIENT; THREE DIMENSIONAL SHAPE TANIMOTO DISTANCE; TWO DIMENSIONAL SHAPE TANIMOTO DISTANCE; BINDING SITE; BIOLOGY; DRUG DESIGN; MOLECULAR DYNAMICS; PROTEIN BINDING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ACTIVITY RELATION;

LIGAND;

BINDING SITES; COMPUTATIONAL BIOLOGY; DRUG DESIGN; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77954896513     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-009-9316-x     Document Type: Article

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