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Using Machine Learning and Molecular Docking to Leverage Urease Inhibition Data for Virtual Screening by Natália Aniceto; Tânia S. Albuquerque; Vasco D. B. Bonifácio; Rita C. Guedes; Nuno Martinho is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Using Machine Learning and Molecular Docking to Leverage Urease Inhibition Data for Virtual Screening about?
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 docking and protein–ligand fingerprint analysis to gather insight into the current activity landscape. We observed that the docking score could not differentiate active from inactive compounds within each chemical family, but scores were correlated with compound activity when all compounds were considered. Additionally, a decision tree model was built based on 2D and 3D Morgan fingerprints to mine p
Who reads Using Machine Learning and Molecular Docking to Leverage Urease Inhibition Data for Virtual Screening?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Natália Aniceto; Tânia S. Albuquerque; Vasco D. B. Bonifácio; Rita C. Guedes; Nuno Martinho
- Publisher
- MDPI AG
- Published
- 2023
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)