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Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets.
Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network
Drug discovery is a highly complicated process, and it is unfeasible to fully commit it to the recently developed molecular generation methods.
Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation?
Recently, with the development of geometric neural networks, the data-driven schemes have been successfully applied in this field, both for molecular conformation generation (in vacuum) and binding pose generation (in protein pocket).
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