Pharmacophore

  • DEVELOP: Implements Deep Generative Design with 3D Pharmacophoric Constraints for molecular design, focusing on linker design and scaffold elaboration using a combination of variational autoencoders and 3D pharmacophore modeling.
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  • PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation, offering a strategy to generate molecules with structural diversity based on a pharmacophore hypothesis.
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