license: cc-by-sa-4.0
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 relationship between Drugs, accession pathways and Genes.
Duplicate "drug_name" mapped to same duplicate "PubChem_3D_Coordinates_With_Atoms"(along with all data in rows) to map with Alpha Fold output.
one_accession field indicated one or multiple ascension pathways as of Nov 1, 2023 Approx 600 proteins included with provided data with value "False" under one_accession field indicating multiple accession pathways per Gene The Next release will have current full data on ascension pathways creating more possibilities for bootstrapping due to large number of rows. Resampling data with replacement creating confidence intervals from the columns of significance. In Newer "thinking" models these bootstrapped confidence intervals could be used to enhance model output via "chain of thought" (EG. apply confidence intervals to "chain of thought" = "confidence intervals with chain of thought"). ?Similar to multiple sequence alignment with confidence intervals or energy minimization?
Data could also be used for Basic Training or RL.
More detail to follow as AI works the problem.
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