Article

Machine Learning-Driven Prediction of TLR4 Binding Affinity: A Comprehensive Molecular Feature Analysis for Drug Discovery

2025-09-27

Abstract excerpt

Toll-like receptor 4 (TLR4) represents a promising therapeutic target for inflammatory diseases and cancer, but developing selective modulators remains challenging. We present a machine learning approach for predicting TLR4 binding affinity using comprehensive molecular descriptors. Our ensemble learning pipeline extracted 53 physicochemical features from a curated dataset of 49 unique TLR4 ligands, achieving cros...

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Identifiers and source

Literature Corpus work: 0395b1ef-1bd2-510c-9e40-8a297bccc503
DOI: 10.1101/2025.09.26.676276

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