AICanada/De_Novo_Drug_Design.Bootstrap

Details of AF3D_pLDDT_PChem3D_Shapes_Energy_Binding_2025_03_14 data: De novo drug design: Energy minimization is used to generate new drug molecules from scratch based on the 3D structure of the target receptor Energy minimization, also known as geometry optimization. 9329 Rows of data provided out of total of 14109 rows, Columns filtered to remove null values. Duplicate "PDB_protein_key" mapped to same duplicate "AF 3D AtomicData"(along with all data in rows) due to the many to many… See the full description on the dataset page: https://huggingface.co/datasets/AICanada/De_Novo_Drug_Design.Bootstrap.