Gene/Protein Disease Symptom Drug Enzyme Compound
Pivot Concepts:   Target Concepts:
Query: EC:3.1.4.1 (phosphodiesterase)
 18,767 document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)

Two 3D QSAR Grid/Golpe models, differing in the alignment criterion of the studied phosphodiesterase 4 (PDE4) inhibitors, were compared. The docking-guided alignment, obtained by exploiting the known 3D structure of the PDE4, was used to test and validate the field-fit alignment solution proposed by FIGO procedure. The analysis of the direct (docking) and indirect (FIGO) superposition methodologies occurs through the comparison of the respective PLS coefficient maps. The inclusion in the FIGO algorithm of factors related to the hydrophobicity and shape of the molecules leads to promising results, making the new FIGO algorithm a valid alternative in the molecule overlay, particularly when the 3D structure of the target is unknown.
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PMID:Searching for a reliable orientation of ligands in their binding site: comparison between a structure-based (Glide) and a ligand-based (FIGO) approach in the case study of PDE4 inhibitors. 1574 7

A series of cyclic guanine derivatives, phosphodiesterase type 5 (PDE-5) inhibitors, have been modelled using an image-based approach for quantitative structure-activity relationships (MIA-QSAR). The calibration model showed to be robust with a R(2) of 0.864 using five PLS components. The predictive ability of the model was tested through leave-one-out cross-validation, giving a Q(2)(CV) of 0.605 (Q(2)(CV) improves to 0.721 after removing two outliers). An external validation set was also used to give an account for the modelling capability, and the results agreed with the ones obtained from a 3D methodology previously applied to this series of compounds. The method showed to be a potential tool for predicting new drug-like compounds, as exemplified by calculating the activities of two new proposed congeners derived from the training set.
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PMID:Bioactivities of a series of phosphodiesterase type 5 (PDE-5) inhibitors as modelled by MIA-QSAR. 1804 43