The receptor-dependent LQTA-QSAR: application to a set of trypanothione reductase inhibitors

A new Receptor - Dependent LQTA - QSAR approach, RD - LQTA - QSAR , is proposed as a new 4D-QSAR method. It is an evolution of receptor independent LQTA-QSAR. This approach uses the free GROMACS package to carry out molecular dynamics simulations and generates a conformational ensemble profile for e...

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Veröffentlicht in:	Journal of computer-aided molecular design 2012-09, Vol.26 (9), p.1055-1065
Hauptverfasser:	Barbosa, Euzébio G., Pasqualoto, Kerly Fernanda M., Ferreira, Márcia M. C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Animal Anatomy Binding Sites Chemical compounds Chemistry Chemistry and Materials Science Computer Applications in Chemistry Computer simulation Derivatives Enzyme Inhibitors - pharmacology Enzymes Histology Inhibitor drugs Inhibitors Ligands Mathematical models Models, Molecular Molecular dynamics Molecular Dynamics Simulation Molecular structure Morphology NADH, NADPH Oxidoreductases - antagonists & inhibitors Physical Chemistry Quantitative Structure-Activity Relationship Receptors, Cell Surface - drug effects Reductases
Online-Zugang:	Volltext
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