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- W2087663862 abstract "Phosphoinositide 3-kinases (PI3Ks) family has emerged as promising targets for novel therapeutic agents against neoplastic diseases. Pharmacophore and 3D-quantitative structure–activity relationship modelling were applied to study the structure–activity relationship of PI3K inhibitors. The best HypoGen pharmacophore hypothesis Hypo1 with a correlation coefficient of 0.961 consists of one hydrogen-bond acceptor, one hydrogen-bond donor and two hydrophobic features, whereas the best phase hypothesis AADRRR.378 with favourable statistics (q2 = 0.7368, r2 = 0.9863) has two hydrogen-bond acceptors, one hydrogen-bond donor and three ring aromatic features. Multiple methods, such as Fischer validation, molecular docking and mapping of test set molecules, were carried out to validate these pharmacophore models. Furthermore, a comparative molecular similarity indices analysis candidate hypothesis model was generated as a supplement of pharmacophore hypothesis. Detailed protein–ligand binding information obtained by Glide was utilised in compound optimisation and virtual screening. A molecular database of 133 known inhibitors and 6179 decoys was built for a screening test to quantitatively analyse various hypotheses and scoring parameters. Finally, we designed a workflow integrating HypoGen pharmacophore searching, phase pharmacophore searching and molecular docking for screening the database. With an improved criterion of enrichment factor (EF = 17.43) and ROC curve (AUC = 0.946), this workflow would provide us an original method for novel PI3K inhibitors." @default.
- W2087663862 created "2016-06-24" @default.
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- W2087663862 date "2013-06-01" @default.
- W2087663862 modified "2023-10-18" @default.
- W2087663862 title "Pharmacophore models generation by catalyst and phase consensus-based virtual screening protocol against PI3Kα inhibitors" @default.
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- W2087663862 doi "https://doi.org/10.1080/08927022.2012.751592" @default.
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