GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.
@article{Ermondi2008GRINDbased3T, title={GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.}, author={G. Ermondi and G. Caron}, journal={European journal of medicinal chemistry}, year={2008}, volume={43 7}, pages={ 1462-8 } }
GRIND-based 3D-QSAR methods are widely used in modern medicinal chemistry, since they are alignment-independent and almost completely automated. Nevertheless, their efficacy in predicting different biological activities for a single data set of compounds remains to be explored. In this study we explore the capabilities and limits of ALMOND procedure to predict the inhibitor potency of a series a non-terpenoid squalenehopene cyclase (SHC) inhibitors, and compare the results with recently… CONTINUE READING
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References
SHOWING 1-10 OF 16 REFERENCES
Influence of conformation on GRIND-based three-dimensional quantitative structure-activity relationship (3D-QSAR).
- Chemistry, Medicine
- Journal of medicinal chemistry
- 2007
- 14
- PDF
Synthesis and structure-activity studies of novel orally active non-terpenoic 2,3-oxidosqualene cyclase inhibitors.
- Chemistry, Medicine
- Journal of medicinal chemistry
- 2003
- 44
- PDF
Binding structures and potencies of oxidosqualene cyclase inhibitors with the homologous squalene-hopene cyclase.
- Chemistry, Medicine
- Journal of medicinal chemistry
- 2003
- 42
- PDF
Insight into steroid scaffold formation from the structure of human oxidosqualene cyclase
- Chemistry, Medicine
- Nature
- 2004
- 230
- PDF
GRID/CPCA: a new computational tool to design selective ligands.
- Chemistry, Medicine
- Journal of medicinal chemistry
- 2000
- 151
Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors.
- Chemistry
- 2005
- 67
Access of the substrate to the active site of squalene and oxidosqualene cyclases: comparative inhibition, site-directed mutagenesis and homology-modelling studies.
- Biology, Medicine
- Biochemical Society transactions
- 2005
- 8
- PDF
Incorporating molecular shape into the alignment-free Grid-Independent Descriptors.
- Chemistry, Medicine
- Journal of medicinal chemistry
- 2004
- 63
Squalene epoxidase as hypocholesterolemic drug target revisited.
- Biology, Medicine
- Progress in lipid research
- 2003
- 85
GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.
- Chemistry, Medicine
- Journal of medicinal chemistry
- 2000
- 367