Quantitative Structure-Activity Relationship (QSAR) Modelling of Indomethacin Derivatives Using Regression Analysis.

Published in: Current medicinal chemistry (2023)

The QSAR model obtained suggests that substituents with a lesser value of the index of refraction and less electronegative groups were favourable for the activity, whereas indomethacin derivatives with a CH2CH2NHCONH (CH2)3ONO2 group at R1 position were unfavourable for the activity. The results were critically discussed based on regression data and cross-validation techniques. Pogliani factor Q and the results of the LOO (leave-one-out) method confirmed the reliability and predictability of the proposed models that could be highly beneficial for the future designing of new analogues with higher potency.

Keyphrases

structure activity relationship
room temperature
current status
high resolution
big data
molecular docking
mass spectrometry
molecular dynamics
data analysis
deep learning