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AdapToR: Adaptive Topological Regression for quantitative structure-activity relationship modeling

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By Yixiang Mao, Souparno Ghosh, Ranadip Pal
| biorxiv.org
Abstract Quantitative structure-activity relationship (QSAR) modeling has become a critical tool in drug design. Recently proposed Topological Regression (TR), a computationally efficient and highly interpretable QSAR model that maps distances in the chemical domain to distances in the activity domain, has shown predictive performance comparable to state-of-the-art deep learning-based models.
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