A dataset for machine learning-based QSAR models establishment to screen beta-lactamase inhibitors using the FARM -BIOMOL chemical library

A dataset for machine learning-based QSAR models establishment to screen beta-lactamase inhibitors using the FARM -BIOMOL chemical library

Abstract Objectives Beta-lactamase is a bacterial enzyme that deactivates beta-lactam antibiotics, and it is one of the leading causes of antibiotic resistance problems globally. In current drug discovery research, molecular simulation, like molecular docking, has been routinely integrated to virtua...

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Bibliographic Details
Main Authors: Thanet Pitakbut, Jennifer Munkert, Wenhui Xi, Yanjie Wei, Gregor Fuhrmann
Format: Article
Language:English
Published: BMC 2025-03-01
Series:BMC Research Notes
Subjects:
Machine learning
Random forest
Logistic regression
Molecular docking
AutoDock vina
DOCK6
Online Access:https://doi.org/10.1186/s13104-025-07159-6
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