Using the Molecular Field Topology Analysis (MFTA) approach, [2] predictive models and activity maps for the influence of local (atomic) properties on the inhibitory activity and selectivity were obtained.
In this paper, 3-dimensional quantitative structure activity (structure affinity and structure efficacy) relationships are investigated for a series of non-steroidal agonists (fexaramine series) by using the comparative molecular field analysis (CoMFA), where molecular docking method (FlexX) is employed to construct molecular superimposition maps.
3D-QSAR studies were carried out using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods.
As an effective method, quantitative structure activity relationship (QSAR) was applied using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA).
In the present study, a series of 179 quinoline and quinazoline heterocyclic analogues exhibiting inhibitory activity against Gastric (H+/K+ -ATPase were investigated using tH+/K+ -ATPasee molecular field analysis (CoMFA) and comparative molecular similarity indices (CoMSIA) methods.
A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to three-dimensional quantitative structure activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches.
In order to design and optimize these dual inhibitors, two types of 3D-quantitative strelationshipvity relationship (3D-QSAR) studies based on the ligand alignment and receptor alignment were applied using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA).
A series of human immunodeficiency virus type 1 (HIV-1) attachment inhibitors were subjected to ligand-based three-dimensional quantitative structure activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches.
Using the comparative molecular field analysis (CoMFA) method, the experimental results obtained for catalytic activity and polymer molecular weight have been successfully correlated with the steric and electrostatic 3D structural descriptors, which were calculated by density functional theory (DFT) methods.
Three-dimensional quantitative structure activity relationships (3D-QSAR) were established for pyrrolyl substituted aryloxy-1,3,4-thiadiazole series of InhA inhibitors using the comparative molecular field analysis (CoMFA).
