Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Structure-based Alignments Within 3D QSAR

Constantino et al. used the combination of a docking-based alignment and 3D QSAR analysis to build a predictive model for 46 poly(ADP-ribose)polymer-ase (PARP) inhibitors [67]. Representative PARP inhibitors were docked into [Pg.231]

The ability to predict accurately the binding conformation of tacrine, deca-methonium, edrophonium and huperzine gave confidence that we could use our model to evaluate the binding conformation of aminopyridazine compounds (Fig. 11.1). [Pg.236]

Since the aminopyridazine derivatives have a comparable size to decametho-nium and it is likely that they interact in a similar way with the binding site, we took the protein structure from the AChE-decamethonium complex for further docking. [Pg.236]

In the next step, we focused on a possible correlation between the derived AutoDock scoring values and the YETI protein-ligand interaction energies and the observed biological data. In an attempt to correlate the scoring values and [Pg.236]

To get an impression of which parts of the AChE inhibitors are correlated with variation in activity, we analyzed the PLS coefficient plots (obtained by [Pg.237]


See other pages where Structure-based Alignments Within 3D QSAR is mentioned: [Pg.230]   


SEARCH



3D QSAR

3D alignment

3D structures

Alignment structure-based

QSAR

Structural alignments

Structure alignment

© 2024 chempedia.info