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Datasets:
Tc-43
/
SAMTOR_Novel_Target_Designs_GA-II

Modalities:
Tabular
Text
Formats:
csv
Languages:
English
Size:
< 1K
Tags:
chemistry
biology
drug-discovery
molecular-docking
de-novo-design
generative-chemistry
Libraries:
Datasets
pandas
Polars
License:
Dataset card Data Studio Files Files and versions
xet
Community
1
SAMTOR_Novel_Target_Designs_GA-II
29.4 MB
  • 1 contributor
History: 3 commits
Tc-43's picture
Tc-43
Add GA-II batch 2 (96 quinoline-core designs): 196 designs total, batch/central_heterocycle columns, sa_score; card updated with cross-generation comparison
63113cb verified 4 days ago
  • structures
    Add GA-II batch 2 (96 quinoline-core designs): 196 designs total, batch/central_heterocycle columns, sa_score; card updated with cross-generation comparison 4 days ago
  • .gitattributes
    2.5 kB
    initial commit 4 days ago
  • README.md
    10.8 kB
    Add GA-II batch 2 (96 quinoline-core designs): 196 designs total, batch/central_heterocycle columns, sa_score; card updated with cross-generation comparison 4 days ago
  • designs.csv
    107 kB
    Add GA-II batch 2 (96 quinoline-core designs): 196 designs total, batch/central_heterocycle columns, sa_score; card updated with cross-generation comparison 4 days ago
  • ligands.sdf
    641 kB
    Add GA-II batch 2 (96 quinoline-core designs): 196 designs total, batch/central_heterocycle columns, sa_score; card updated with cross-generation comparison 4 days ago
  • receptor_SAMTOR_human_model.pdb
    141 kB
    SAMTOR GA-II: 100 SAM-competitive de novo designs, docked complexes, interactions and ADME 4 days ago
  • reference_SAM_cofactor.pdb
    2.28 kB
    SAMTOR GA-II: 100 SAM-competitive de novo designs, docked complexes, interactions and ADME 4 days ago