Using Machine Learning and Molecular Docking to Leverage Urease Inhibition Data for Virtual Screening.

ABSTRACT: Urease is a metalloenzyme that catalyzes the hydrolysis of urea, and its modulation has an important role in both the agricultural and medical industry. Even though numerous molecules have been tested against ureases of different species, their clinical translation has been limited due to chemical and metabolic stability as well as side effects. Therefore, screening new compounds against urease would be of interest in part due to rising concerns regarding antibiotic resistance. In this work, we collected and curated a diverse set of 2640 publicly available small-molecule inhibitors of jack bean urease and developed a classifier using a random forest machine learning method with high predictive performance. In addition, the physicochemical features of compounds were paired with molecular do

SUBMITTER: Aniceto N 

PROVIDER: S-EPMC10179503 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature