NDLI: Receptor and ligand-based 3D-QSAR study on a series of pyrazines/pyrrolidylquinazolines as inhibitors of PDE10A enzyme

Content Provider	SpringerLink
Author	Liu, Yongjuan Lu, Xia Xue, Tian Hu, Shiyuan Zhang, Huabei
Copyright Year	2013
Abstract	The 3D-QSAR analysis was performed on the set of 175 potent inhibitors of the PDE10A enzyme. Four separate models were built based on different conformations and superimposition methods. They were generated following next criteria: (I) database alignment based on the conformations most similar to the co-crystalized ligand conformation, (II) database alignment based on the minimum energy conformations, (III) docking alignment based on the docked conformations, and (IV) database alignment based on the docking conformations. The best CoMFA and CoMSIA models, derived from superimposition III, show leave-one-out cross-validated correlation coefficient (q 2) values of 0.673 and 0.707 as well as the non-cross-validated correlation coefficient (r 2) values of 0.936 and 0.924, respectively. In addition, the satisfactory results, based on the bootstrapping analysis and 10- and 50-fold cross-validation, further indicate the highly statistical significance of the models. The external predictive abilities of these models were evaluated using a prediction set of 35 compounds, producing the predicted correlation coefficients. Results were graphically interpreted in terms of field contribution maps. A DISCOtech pharmacophore model was also constructed to light important structural features that could be responsible for the low- or high-inhibition activity.
Starting Page	775
Ending Page	789
Page Count	15
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	23
Issue Number	2
e-ISSN	15548120
Language	English
Publisher	Springer US
Publisher Date	2013-06-23
Publisher Place	New York
Access Restriction	Subscribed
Subject Keyword	PDE10A 3D-QSAR Molecular docking DISCOtech CoMFA CoMSIA Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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