Perceiving the Concealed and Unreported Pharmacophoric Features of the 5-Hydroxytryptamine Receptor Using Balanced QSAR Analysis.

ABSTRACT: The 5-hydroxytryptamine receptor 6 (5-HT6) has gained attention as a target for developing therapeutics for Alzheimer's disease, schizophrenia, cognitive dysfunctions, anxiety, and depression, to list a few. In the present analysis, a larger and diverse dataset of 1278 molecules covering a broad chemical and activity space was used to identify visual and concealed structural features associated with binding affinity for 5-HT6. For this, quantitative structure-activity relationships (QSAR) and molecular docking analyses were executed. This led to the development of a statistically robust QSAR model with a balance of excellent predictivity (R²_tr = 0.78, R²_ex = 0.77), the identification of unreported aspects of known features, and also novel mechani

SUBMITTER: Bukhari SNA 

PROVIDER: S-EPMC9316833 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature