Dynamic Interaction Learning and Multimodal Representation for Drug Response Prediction

Abstract

AbstractMining multimodal pharmaceutical data is crucial for in-silico drug candidate screening and discovery. A daunting challenge of integrating multimodal data is to enable dynamic feature modeling generalizable for real-world applications. Unlike conventional approaches using a simple concatenation with fixed parameters, in this paper, we develop a dynamic interaction learning network to adaptively integrate drug and different reactants on multimodal tasks towards robust drug response prediction. The primary objective of dynamic learning falls into two key aspects: at micro-level, we aim to dynamically search specific relational patterns on the whole reactant range for each drug-reactant pair; at macro-level, drug features can be used to adaptively correlate with different reactants. Extensive experiments demonstrate the validity of our approach in both drug protein interaction (DPI) and cancer drug response (CDR) tasks. Our approach achieves superior performance on both DPI (AUC = 0.967) and CDR (AUC = 0.932) tasks, outperforming competitive baselines from four real-world, drug-outcome datasets. In addition, the performance on the challenging blind subsets is remarkably improved, where AUC value increases from 0.843 to 0.937 on blind protein set of DPI task, and Pearson’s correlation value increases from 0.516 to 0.566 on blind drug set of CDR task. A series of case studies highlight the potential generalization and interpretability of dynamic learning in the in-silico drug response assessment.