At IDD we had developed our proprietary AI/ML toolbox for various utilities in Drug discovery process.
ML Platform for Generative Chemistry: Aragen IDD had developed an ML platform for generation of new molecules form a given compound or a set of compounds. Users can define the required parameters to support the generation of new chemical entities with structural diversity.
AI/ML platform for Predictive ADME model: We had developed inhouse our predictive model for prediction of Vdss, PPB and aqueous solubility. This helps our scientist to make some informed decision during lead optimization stage.
ML toolbox form PROTAC generation: Using internal E3 ligase and linker databases together with publicly available data sources, Aragen has developed a machine learning platform to support the generation of PROTAC molecules. The platform supports molecule generation and optimisation based on defined molecular and physicochemical properties.
Aragen IDD’s ML based New Scaffold and Generative Chemistry
ML based toolbox for PROTACS generation*
* This toolbox complements the computational modelling workflow for PROTACS development.
