Insight into TLR4 receptor inhibitory activity <i>via</i> QSAR for the treatment of <i>Mycoplasma pneumonia</i> disease
Zemin Zhu, Zia-ur Rahman, Muhammad Aamir, Syed Zahid Ali Shah, Sattar Hamid, Akhunzada Bilawal, Sihong Li, Muhammad Ishfaq
Abstract
on the training and testing dataset in the range of 0.96 to 0.91 and 0.93 to 0.76, respectively. The multiclass classification models showed accuracy on training and testing data within ranges of 1.0 to 0.70, 0.96 to 0.63, and log loss ranges from 0.27 to 8.63, respectively. In addition, molecular descriptors and fingerprints have been studied as structural elements involved in increased and decreased inhibitory activities. These results provide a quantitative analysis of QSAR and classification models applicable for high-throughput screening, as well as insights into the mechanisms of inhibition of TLR4 antagonists.
Topics & Concepts
Mycoplasma pneumoniaQuantitative structure–activity relationshipInhibitory postsynaptic potentialPneumoniaDiseaseMycoplasmaDisease treatmentMinimum inhibitory concentrationChemistryMicrobiologyPharmacologyMedicineBiologyMycoplasma pneumoniaeAntibioticsStereochemistryInternal medicineIntensive care medicinePneumonia and Respiratory InfectionsInfluenza Virus Research StudiesImmune Response and Inflammation