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QSAR analysis of a series of 2-aryl(heteroaryl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-(3H)-ones using piecewise hyper-sphere modeling by particle swarm optimization
- Source :
- Analytica Chimica Acta. 552:42-49
- Publication Year :
- 2005
- Publisher :
- Elsevier BV, 2005.
-
Abstract
- In the present work, we employed piecewise hyper-sphere modeling by particle swarm optimization (PHMPSO) which splits the dataset into subsets with desired linearity in each model for QSAR studies of a series of 2-aryl(heteroaryl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-(3H)-ones (PQs) for their affinity to benzodiazepine receptor (BzR). The results were compared to those obtained by MLR modeling in a single model with the whole data set as well as in submodels based on K-means clustering analysis. It has been clearly shown that electronic descriptors and spatial descriptors play the important roles in the compounds’ affinity to BzR. In addition, the molecular density, the Y component of the principal moment of inertia, the magnitude and the Y component of the dipole moment of the molecules can detrimentally affect PQ analogue BzR affinity, while the X component of the dipole moment of the molecules can favorably affect compounds’ affinity.
- Subjects :
- Quantitative structure–activity relationship
Series (mathematics)
Stereochemistry
Chemistry
Component (thermodynamics)
Particle swarm optimization
Biochemistry
Analytical Chemistry
Moment (mathematics)
Dipole
Principal component analysis
Piecewise
Environmental Chemistry
Biological system
Spectroscopy
Subjects
Details
- ISSN :
- 00032670
- Volume :
- 552
- Database :
- OpenAIRE
- Journal :
- Analytica Chimica Acta
- Accession number :
- edsair.doi...........021b5b39fe27c7281f6890eba5482ff9