CORDIS Project
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This project aims to improve drug design by establishing clear relationships between molecular structure and biological activity using symbolic regression. It focuses on creating interpretable models that can predict the effectiveness of new drug candidates, particularly for enzyme inhibitors.
Profound understanding of the relationship between molecular structure and biological activity is an essential prerequisite for rational drug design.
Due to the inherent non-linearity of these relationships, ordinary regression is often inadequate, and black-box machine learning approaches offer limited, if any, interpretability.
As a solution, we propose to use symbolic regression, in conjunction with a unique approach to feature selection, to establish quantitative structure-activity relations…
EIDGENOESSISCHE TECHNISCHE HOCHSCHULE ZUERICH
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