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physics.chem-ph2025
BioScore: A Foundational Scoring Function For Diverse Biomolecular Complexes
Yuchen Zhu, Jihong Chen, Yitong Li +9
Structural assessment of biomolecular complexes is vital for translating molecular models into functional insights, shaping our understanding of biology and aiding drug discovery.…
physics.chem-ph2024★ 3 cited
Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation
Odin Zhang, Yufei Huang, Shichen Cheng +14
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pock…