Mechanistic QSAR models for key human health endpoints
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Updated
Dec 14, 2022
Mechanistic QSAR models for key human health endpoints
Fully working version
Source code for the paper Cardoso-Silva, J., Papageorgiou, L. G. & Tsoka, S. (2019) Network-based piecewise linear regression for QSAR modelling. https://link.springer.com/10.1007/s10822-019-00228-6
Classify acetylcholinesterase inhibitor with LightGBM
Supplementary repository to the publication "Hybrid machine learning and experimental studies of antiviral potential of ionic liquids against P100, MS2, and Phi6"
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Prediction of partition coefficient
self learning and reference material on QSAR moleculear modelling
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Automatic QSAR workflow for Python
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Wrapper to leverage cheminformatics tasks within scikit-learn workflows
Script to generate, search, draw Klekota-Roth fingerprints
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Master Thesis Unisa-Ensicaen
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