Identification of novel PPARα/γ dual agonists by pharmacophore screening, docking analysis, ADMET prediction and molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2019 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2018.11.023
Abstract: PPARα and PPARγ play an important role in regulating glucose and lipid metabolism. The single and selective PPARα or PPARγ agonists have caused several side effects such as edema, weight gain and cardiac failure. In… read more here.
Keywords: ppar; admet prediction; prediction molecular; molecular dynamics ... See more keywords
Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01573
Abstract: Some of the most common applications of machine learning (ML) algorithms dealing with small molecules usually fall within two distinct domains, namely, the prediction of molecular properties and the design of novel molecules with some… read more here.
Keywords: prediction molecular; molecular properties; variational autoencoder; grammar variational ... See more keywords
Application of Causality Modelling for Prediction of Molecular Properties for Textile Dyes Degradation by LPMO
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27196390
Abstract: The textile industry is one of the largest water-polluting industries in the world. Due to an increased application of chromophores and a more frequent presence in wastewaters, the need for an ecologically favorable dye degradation… read more here.
Keywords: prediction molecular; textile dyes; molecular properties; model ... See more keywords