MM-DRPNet: A multimodal dynamic radial partitioning network for enhanced protein-ligand binding affinity prediction.

Accurate prediction of drug-target binding affinity remains a fundamental challenge in contemporary drug discovery. Despite significant advances in computational methods for protein-ligand binding affinity prediction, current approaches still face substantial limitations in prediction accuracy. Moreover, the prevalent methodologies often overlook critical three-dimensional (3D) structural information, thereby constraining their practical utility in computer-aided drug design (CADD). Here we present MM-DRPNet, a multimodal deep learning framework that enhances binding affinity prediction by integrating protein-ligand structural information with interaction features and physicochemical properties. The core innovation lies in our dynamic radial partitioning (DRP) algorithm, which adaptively segments 3D space based on complex-specific interaction patterns, surpassing traditional fixed partitioning methods in capturing spatial interactions. MM-DRPNet further incorporates molecular topological features to comprehensively model both structural and spatial relationships. Extensive evaluations on benchmark datasets demonstrate that MM-DRPNet significantly outperforms state-of-the-art methods across multiple metrics, with ablation studies confirming the substantial contribution of each architectural component. Source code for MM-DRPNet is freely available for download at https://github.com/Bigrock-dd/MMDRPv1.