Synergizing Chemical Structures and Bioassay Descriptions for Enhanced Molecular Property Prediction in Drug Discovery
Maximilian G. Schuh, Davide Boldini, Stephan A. Sieber · Journal of Chemical Information and Modeling · 2024
molecular property prediction approaches have been limited so far to assays for which large amounts of data are available. In this study, we develop a new computational approach leveraging both the textual description of the assay of interest and the chemical structure of target compounds. By combining these two sources of information via self-supervised learning, our tool can provide accurate predictions for assays where no measurements are available. Remarkably, our approach achieves state-of-the-art performance on the FS-Mol benchmark for zero-shot prediction, outperforming a wide variety of deep learning approaches. Additionally, we demonstrate how our tool can be used for tailoring screening libraries for the assay of interest, showing promising performance in a retrospective case study on a high-throughput screening campaign. By accelerating the early identification of active molecules in drug discovery and development, this method has the potential to streamline the identification of novel therapeutics.