Inter-molecular Binding Affinity Synthetic Data Augmentation Transforms the Landscape of Computational Biomolecule Design and Discovery

The advancement of computational drug discovery and design necessitates continuous innovation to enhance the accuracy and scope of predictive models for early-stage drug research and development. This article introduces a novel workflow for in silico generation of structural and intermolecular binding affinity data with reasonable accuracy, combining two computational tools: Modeller and Prodigy. By leveraging synthetic structural and biophysical data, this approach addresses the limitations of existing experimental datasets, generating extensive, high-quantity binding affinity data with reasonable accuracy for biomolecular binding pairs, which broadens the horizon of computational biomolecule design and discovery by enabling extensive exploration of the sequence space of biomolecular binding pairs, and narrows the gap between experimental binding affinity data and its unexplored territories. Overall, this article presents a methodological advance to enhance the accuracy and scope of computational biomolecule discovery and design, paves the way for the development of preclinical candidates with improved efficacy and specificity, and holds transformative potential for further advancements in artificial intelligence-enabled biomolecule discovery and design in the future.