FARM -BIOMOL chemical library dataset to train a machine learning-based QSAR model for beta-lactamase inhibitors screening
Data type: Biological data (enzyme inhibition), Molecular simulation file, Jupyter notebook. (2023)
Link: https://github.com/ThanetPi/ML-QSAR-Docking-Proof-of-Concept
Availability: Public
DOI: https://doi.org/10.5281/zenodo.13378955
Publication Date: Aug. 28, 2024
Licence: CC BY-NC-ND (Attribution, NonCommercial, No Derivatives)
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Description
This respiratory is used for depositing supplementary and relevant data, including Python code, from the scientific article entitled, "Utilizing machine learning-based QSAR model to overcome standalone consensus docking limitation in beta-lactamase inhibitors screening: a proof-of-concept study."
Creators/Owners
Gregor Fuhrmann
Lehrstuhl für Pharmazeutische Biologie
Jennifer Munkert
Lehrstuhl für Pharmazeutische Biologie
Thanet Pitakbut
Lehrstuhl für Pharmazeutische Biologie
China (CN)