Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 5-6, 2003, Pages 347-365

  Stiefl, Nikolaus ^a   Bringmann, Gerhard ^a   Rummey, Christian ^a   Baumann, Knut ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

3D QSAR; Alignment independent; Antimalarials; MaP; Naphthylisoquinoline alkaloids; Paramater set validation

Indexed keywords

BIOACTIVITY; COMPUTATIONAL CHEMISTRY; HYDROPHOBICITY; METABOLITES; QUALITY CONTROL;

3D-QSAR; ALIGNMENT-INDEPENDENT; ANTIMALARIAL; H-BONDS; HYDROPHOBICS; INTERPRETABILITY; MAP; MODELING QUALITY; NAPHTHYLISOQUINOLINE ALKALOID; PARAMATER SET VALIDATION;

ALKALOIDS;

1,2 DIHYDROANCISTROCLADISINE; 4 O 5 O DIMETHYLDIONCOPHYLLINE A; 5' O DIMETHYLDIONCOPHYLLINE A; 7 EPIDIONCOPELTINE A; 7 EPIDIONCOPHYLLINE A; ANCISTROBERTSONINE B; ANCISTROBERTSONINE D; ANCISTROCLADISINE; ANCISTROCONGOLINE A; ANCISTROCONGOLINE C; ANCISTROGRIFFINE A; ANCISTROGRIFFINE C; ANCISTROLIKOKINE B; ANCISTROLIKOKINE C; ANTIMALARIAL AGENT; DIONCOPELTINE A; DIONCOPHYLLINE A; DIONCOPHYLLINE C; DIONCOPHYLLINE D; HABROPETALINE A; HEMATEINE; ISOQUINOLINE ALKALOID; KORUPENSAMINE B; N 5' O BENZYLDIONCOPELTINE A; N BENZYL 7 EPIDIONCOPELTINE A; N BENZYLDIONCOPELTINE A; N METHYL 7 EPIDIONCOPHYLLINE A; N METHYLEPIDIONCOPHYLLINE C; NAPHTHALENE DERIVATIVE; UNCLASSIFIED DRUG; UNINDEXED DRUG;

ARTICLE; CHEMICAL MODEL; CHEMICAL PARAMETERS; CONTROLLED STUDY; DERIVATIZATION; FACTORIAL ANALYSIS; HYDROGEN BOND; HYDROPHILICITY; HYDROPHOBICITY; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION; SURFACE PROPERTY;

EID: 0242438742     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1026125706388     Document Type: Article

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