Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 5, 2007, Pages 251-267

  Melagraki, Georgia ^a   Afantitis, Antreas ^a,b   Sarimveis, Haralambos ^a   Koutentis, Panayiotis A ^c   Markopoulos, John ^d   Igglessi Markopoulou, Olga ^a  

^a NATIONAL TECHNICAL UNIVERSITY OF ATHENS   (Greece)

^b NOVAMECHANICS LTD   (Cyprus)

^c UNIVERSITY OF CYPRUS   (Cyprus)

^d UNIVERSITY OF ATHENS   (Greece)

Author keywords

Classification; MCH1R; QSAR; SVM; Virtual screening

Indexed keywords

COMPUTATIONAL CHEMISTRY; LINEAR REGRESSION; MOLECULAR GRAPHICS; SCAFFOLDS;

BIARYLS; CLASSIFICATION TECHNIQUE; MCH1R; MODEL CLASSIFICATION; OPTIMISATIONS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING; RECEPTOR ANTAGONISTS; SUPPORT VECTORS MACHINE; VIRTUAL SCREENING;

SUPPORT VECTOR MACHINES;

4 AMINO 2 BIARYLUREA; BIARYL PIPERIDINE; HORMONE RECEPTOR BLOCKING AGENT; MELANIN CONCENTRATING HORMONE RECEPTOR BLOCKING AGENT; PIPERIDINE DERIVATIVE; TETRAHYDROISOQUINOLINE; UNCLASSIFIED DRUG; UREA DERIVATIVE;

ARTICLE; BINDING AFFINITY; CONTROLLED STUDY; DRUG CLASSIFICATION; DRUG POTENCY; DRUG SCREENING; DRUG STRUCTURE; EXTERNAL VALIDITY; MATHEMATICAL ANALYSIS; MULTIPLE LINEAR REGRESSION ANALYSIS; PREDICTION; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SUPPORT VECTOR MACHINE;

EID: 34247340197     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9112-4     Document Type: Article

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