A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 12, 2003, Pages 797-810

  Tervo, Anu J ^a   Nyrönen, Tommi H ^b   Rönkkö, Toni ^a   Poso, Antti ^a  

^a UNIVERSITY OF EASTERN FINLAND   (Finland)

^b IT Center for Science   (Finland)

Author keywords

3D QSAR; CoMFA; COMT inhibitors; Docking; GRID GOLPE

Indexed keywords

BIOACTIVITY; COMPUTATIONAL CHEMISTRY; HYDROPHOBICITY; MOLECULAR GRAPHICS; MOLECULAR MODELING; PHENOLS; STRUCTURES (BUILT OBJECTS);

3D-QSAR; CATECHOL-O-METHYLTRANSFERASE; CATECHOL-O-METHYLTRANSFERASE INHIBITOR; COMPARATIVE MOLECULAR FIELD ANALYSIS; DOCKING; GRID/GOLPE; HYDROPHOBIC CONTACT; MOLECULAR DOCKING; STRUCTURE-ACTIVITY RELATIONSHIPS; THERAPEUTIC AGENTS;

HYDROGEN BONDS;

ASPARAGINE; CATECHOL 1,2 DIOXYGENASE; CATECHOL METHYLTRANSFERASE; CATECHOL METHYLTRANSFERASE INHIBITOR; DIETHYLAMINE; ENTACAPONE; GLUTAMIC ACID; LEUCINE; LYSINE; MAGNESIUM ION; METHIONINE; PROLINE; TOLCAPONE; TRYPTOPHAN; VALINE;

ANIMAL TISSUE; ARTICLE; CHEMICAL PROCEDURES; COMPARATIVE MOLECULAR FIELD ANALYSIS; CONTROLLED STUDY; DRUG ACTIVITY; DRUG BINDING; DRUG CONFORMATION; DRUG DESIGN; ENZYME ACTIVE SITE; ENZYME BINDING; ENZYME INHIBITION; ENZYME STRUCTURE; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR MODEL; NONHUMAN; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RAT; STEREOCHEMISTRY; X RAY CRYSTALLOGRAPHY;

EID: 11144357874     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000021831.47952.a7     Document Type: Article

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