A meta learning and task adaptive approach for drug target affinity prediction

Abstract

Abstract Accurate and robust prediction of drug-target affinity (DTA) plays a critical role in drug discovery. While deep learning has advanced DTA prediction, existing methods struggle with limited training data and poor generalization. In this study, we propose AdaMBind, a novel DTA prediction model based on meta-learning framework with an adaptive task module designed for low-data scenarios. It employs a dynamic “easy-to-hard” task scheduling mechanism to enhance training efficiency and robustness. Experimental results on three benchmark datasets demonstrate that AdaMBind outperforms 8 baseline models in predicting affinity for unseen targets, particularly under few-shot conditions. Under stringent data constraints, the model successfully identifies high-affinity compounds for ESR and TP53, achieving outstanding virtual screening performance. Furthermore, when applied to inhibitor discovery against FLT3 for acute myeloid leukemia, AdaMBind successfully identified candidate compounds with potent inhibitory activity, as verified by preliminary experimental assays. In summary, AdaMBind provides a robust framework for few-shot DTA prediction.