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Abstract Quantitative structure-activity relationship (QSAR) modeling is a powerful tool for drug discovery, yet the lack of interpretability of commonly used QSAR models hinders their application in molecular design. We propose a similarity-based regression framework, topological regression (TR), that offers a statistically grounded, computationally fast, and interpretable technique to predict drug responses. We compare the predictive performance of TR on 530 ChEMBL human target activity datasets against the predictive performance of deep-learning-based QSAR models. Our results suggest that our sparse TR model can achieve equal, if not better, performance than the deep learning-based QSAR models and provide better intuitive interpretation by extracting an approximate isometry between the chemical space of the drugs and their activity space. 

Abstract SummaryPredictive learning from medical data incurs additional challenge due to concerns over privacy and security of personal data. Federated learning, intentionally structured to preserve high level of privacy, is emerging to be an attractive way to generate cross-silo predictions in medical scenarios. However, the impact of severe population-level heterogeneity on federated learners is not well explored. In this article, we propose a methodology to detect presence of population heterogeneity in federated settings and propose a solution to handle such heterogeneity by developing a federated version of Deep Regression Forests. Additionally, we demonstrate that the recently conceptualized REpresentation of Features as Images with NEighborhood Dependencies CNN framework can be combined with the proposed Federated Deep Regression Forests to provide improved performance as compared to existing approaches. Availability and implementationThe Python source code for reproducing the main results are available on GitHub: https://github.com/DanielNolte/FederatedDeepRegressionForests. Contactranadip.pal@ttu.edu Supplementary informationSupplementary data are available at Bioinformatics Advances online.