Guided multi-objective generative AI to enhance structure-based drug design
Amit Kadan, Kevin Ryczko, Erika Lloyd, Adrián E. Roitberg, Takeshi Yamazaki
Abstract
IDOLpro is a modular framework for guided diffusion which can generate molecules with a plurality of optimized properties for structure-based drug design, accelerating the drug discovery process.
Topics & Concepts
Generative grammarDrugComputer scienceGenerative DesignArtificial intelligenceMedicinePharmacologyEngineeringChemical engineeringCompatibility (geochemistry)Computational Drug Discovery MethodsMachine Learning in Materials ScienceProcess Optimization and Integration