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={Giuseppe Ermondi and Giulia Caron},
  journal={European journal of medicinal chemistry},
  year={2008},
  volume={43 7},
  pages={
          1462-8
        }
}
  • G. Ermondi, G. Caron
  • Published 1 July 2008
  • Biology, Chemistry
  • European journal of medicinal chemistry
View on PubMed
doi.org
11 Citations
Methods Citations
2

11 Citations

GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: the case of hERG K+ channel blockers.
3D-QSAR, docking and molecular dynamics for factor Xa inhibitors as anticoagulant agents
TLDR
There is a good agreement between CoMFA and GRIND graphical results as well as MD-based docking analysis and a better understanding of the inhibition mechanism of factor Xa and aided in the development of new and more potent anticoagulant drugs.
3D-QSAR and docking studies of the stability constants of different guest molecules with beta-cyclodextrin
This study aims at developing a three dimensional quantitative structure–activity relationship (3D-QSAR) model for predicting complexation of a variety of 126 organic compounds with β-cyclodextrins…
Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P1 receptor agonists
Design strategies of oxidosqualene cyclase inhibitors: Targeting the sterol biosynthetic pathway
Computational and Metabolic Studies on a Set of N-Myristoyltransferase Inhibitors Against Trypanosoma Brucei
TLDR
In this study, chemometric tools, such as, Principal Component Analysis (PCA) and Partial Least Squares Regression (PLS), were applied to a set of active trypanocidal N-Myristoyltransferase inhibitors and the importance of the metabolic cleavage of the methyl group attached to the nitrogen of pyrrole ring by N-dealkylation was observed.
An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: the case of a palinurin-related data set of non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors.
A detailed structural study of cytotoxicity effect of ionic liquids on the leukemia rat cell line IPC-81 by three dimensional quantitative structure toxicity relationship.
Predicting Degradation Half-life of Organophosphorus Pesticides in Soil Using Three-Dimensional Molecular Interaction Fields
A simple and strong model, based on an alignment independent three-dimensional quantitative- structure activity relationships (3D-QSAR), is developed for prediction of…
Design of pyrimidine-based scaffolds as potential anticancer agents for human DHFR: three-dimensional quantitative structure–activity relationship by docking derived grid-independent descriptors
TLDR
A new hybrid docking alignment-independent three-dimensional quantitative structure–activity relationship (3D-QSAR) model was prepared and applied in order to predict biological activities in a series of pyrimidine-based scaffold inhibitors against the human DHFR target.
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