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Molecular glues (MGs) are an emerging class of small molecules capable of inducing or enhancing protein-protein interactions, leading to reprograming of cellular events. In recent years, MG discovery has gained significant attention in drug discovery and synthetic biology studies. However, MG discovery remains exceptionally challenging as it continues to rely on serendipity and experimental screening efforts. In order to contribute data resources to facilitate the rational design of MGs, we developed the molecular glue and ternary binding (MGTbind) database, providing comprehensive resources about ternary structures and experimental data for the coverage of MG-engaged interactome. MGTbind database contains 3093 manually curated MGs with their chemical structures and physicochemical properties, along with 3924 ternary interactions with bioactivity measurements (e.g. degradation capacities for MG degraders, in vitro biochemical activities and cellular activities). Hierarchical binding affinity is also collected to enable exploring of cooperative binding mechanisms. Ternary complex structural data are systematically integrated, either from the Protein Data Bank or generated by AlphaFold 3. All of them can be intuitively analyzed and visualized along with various predicted metrics. A fully functional and user-friendly web interface that allows global search and smooth browsing is provided and is freely accessible at https://mgtbind.pkumdl.cn.
Zhu et al. (Fri,) studied this question.