The MAGNET Platform is a unique and powerful approach to unlock chemical matter. It integrates the “crystal structure first” strategy, large-scale computational modeling, and medicinal chemistry.Â
Starting with crystal structures as the first step in drug discovery, we also gain valuable insights into target interactions, enabling rational design from the beginning. Building block chemistry provides rapid access to diverse chemical scaffolds, facilitating hit expansion, scaffold hopping, and efficient compound generation. Computational modeling and machine learning aid in predicting compound properties and optimizing lead candidates.Â
The synergistic combination of these elements in the MAGNET Platform accelerates the discovery process and increases the likelihood of finding innovative and effective therapeutic compounds.
The MAGNET Platform utilizes our proprietary technology SmartSoak® for crystal soaking of covalent and non-covalent ligands. It can be applied for crystallographic screening or co-structure determination.Â
In the context of fragment-based drug discovery (FBDD), SmartSoak® enables fast access to a range of crystal structures and binding modes of the ligands. SmartSoak® utilizes the sensitivity of crystal soaking but increases the quality and success rates by a factor of 10 compared to traditional approaches.
Our platform leverages structural data by integrating cutting-edge computational methods and machine learning techniques to increase the success rates.Â
The combination of fragment-based drug discovery and our “crystal structure first” approach offers substantial benefits, such as rapid hit expansion, selection of compounds for synthesis that match the desired pharmacophore model and uniqueness of the scaffold.Â
In addition to state of the art chemoinformatics, quantum machine learning and generative models are applied to address specific questions over the course of the drug discovery campaigns. The goal is to accelerate the decision-making process and to focus the efforts on the most promising candidates, increasing the efficiency of the drug discovery pipeline.
The utilization of commercially accessible chemical spaces providing access to billions of synthesizable molecules can benefit early-stage drug discovery. The MAGNET platform makes use of chemical spaces in a rational way to reduce the number of compounds that need to be synthesized and tested experimentally.Â
Front-loading structural data for chemical space exploration enables an early access to rational design and rapid turnover times towards designed molecules. These rationally selected molecules can be validated in the experimental setup and the established structural biology can provide further insights into molecular interactions.Â