Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 2, 2006, Pages 83-95

  Afantitis, Antreas ^a,b   Melagraki, Georgia ^a   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

Binding affinity; CCR5; QSAR; Virtual screening

Indexed keywords

BINDING ENERGY; COMPUTATIONAL CHEMISTRY; LINEAR REGRESSION; MOLECULAR GRAPHICS;

BINDING AFFINITIES; CCR5; MULTIPLE LINEAR REGRESSION ANALYSES (MLRA); PREDICTIVE ABILITIES; QSAR; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING; SCREENING TECHNIQUES; STEPWISE REGRESSION METHOD; SUBSTITUENT EFFECT; VIRTUAL SCREENING;

BIOACTIVITY;

1 (3,3 DIPHENYLPROPYL)PIPERIDINYLPHENYLACETAMIDE DERIVATIVE; 1 [1 (3,3 DIPHENYLPROPYL)PIPERIDIN 4 YL] 2 HYDROXY 1 ISOBUTYL 3 [5 (METHYLSULFONYL)PYRAZIN 2 YL]GUANIDINE; 1 [1 [3 (9H CARBAZOL 9 YL) PROPYL]PIPERIDIN 4 YL] 2 HYDROXY 1 ISOBUTYL 3 [5 (METHYLSULFONYL)PYRAZIN 2 YL]GUANIDINE; ACETANILIDE DERIVATIVE; CHEMOKINE RECEPTOR CCR5; GUANIDINE DERIVATIVE; N [ 1 (3,3 DIPHENYLPROPYL)PIPERIDIN 4 YL] N METHYL 2 [4 (METHYLSULFONYL) PHENYL]ACETAMIDE; N [1 (3,3 DIPHENYLPROPYL)PIPERIDIN 4 YL] N METHYL 2 [4 (METHYLSULFONYL)PHENYL]ACETAMIDE; UNCLASSIFIED DRUG;

ACCURACY; ARTICLE; COMPUTER PROGRAM; CONFORMATIONAL TRANSITION; COST EFFECTIVENESS ANALYSIS; DRUG PROTEIN BINDING; MATHEMATICAL ANALYSIS; METHODOLOGY; MOLECULAR MODEL; MULTIPLE LINEAR REGRESSION ANALYSIS; PREDICTIVE VALIDITY; PRIORITY JOURNAL; PROTEIN FUNCTION; PROTEIN STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR AFFINITY; SCREENING TEST; STATISTICAL SIGNIFICANCE; VIRTUAL REALITY;

EID: 33745178511     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9038-2     Document Type: Article

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