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Datasets:
dargason
/
ADMET-CYP-cofolding

Tasks:
Feature Extraction
Table Question Answering
Modalities:
Tabular
Text
Formats:
parquet
Size:
10K - 100K
Tags:
structural-biology
cytochrome-p450
protein-ligand
cofolding
prolif
posebusters
Libraries:
Datasets
pandas
Polars
License:
Dataset card Data Studio Files
xet
 Community
1
ADMET-CYP-cofolding
File size: 15,912 Bytes
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pdb_id,gene,ligand_selected_ccd,ligand_selection_status,ligand_bearing,boltz2,chai1,esmfold2,openfold3,protenix_v1,boltz2_covered,chai1_covered,esmfold2_covered,openfold3_covered,protenix_v1_covered,covered_by_any_prediction_method,covered_by_all_five_methods
2HI4,CYP1A2,BHF,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
1OG2,CYP2C9,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
1OG5,CYP2C9,SWF,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
1R9O,CYP2C9,FLP,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
4NZ2,CYP2C9,2QJ,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5A5I,CYP2C9,XI1,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5A5J,CYP2C9,6YF,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5K7K,CYP2C9,6RJ,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5W0C,CYP2C9,9W6,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5X23,CYP2C9,LSN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5X24,CYP2C9,LSN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5XXI,CYP2C9,LSN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
6VLT,CYP2C9,LSN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
7RL2,CYP2C9,LSN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
8VX0,CYP2C9,LSN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
8VZ7,CYP2C9,LSN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
2F9Q,CYP2D6,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
3QM4,CYP2D6,PN0,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
3TBG,CYP2D6,RTZ,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
3TDA,CYP2D6,PN0,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
4WNT,CYP2D6,AJN,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
4WNU,CYP2D6,QDN,selected_nearest_heme,True,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
4WNV,CYP2D6,QI9,selected_nearest_heme,True,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
4WNW,CYP2D6,RTZ,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
4XRY,CYP2D6,SI5,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
4XRZ,CYP2D6,SI6,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5TFT,CYP2D6,P6U,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
5TFU,CYP2D6,P6M,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
6CSB,CYP2D6,RTZ,role_curated_primary_ligand,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
6CSD,CYP2D6,PN0,selected_nearest_heme,True,20.0,20.0,0.0,20.0,20.0,True,True,False,True,True,True,False
1TQN,CYP3A4,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
1W0E,CYP3A4,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
1W0F,CYP3A4,STR,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
1W0G,CYP3A4,MYT,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
2J0D,CYP3A4,ERY,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
2V0M,CYP3A4,KLN,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
3NXU,CYP3A4,RIT,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
3TJS,CYP3A4,D0R,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
3UA1,CYP3A4,08Y,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4D6Z,CYP3A4,PK9,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4D75,CYP3A4,PK9,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4D78,CYP3A4,J9K,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4D7D,CYP3A4,PKT,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4I3Q,CYP3A4,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
4I4G,CYP3A4,Z8Z,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4I4H,CYP3A4,Z9Z,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4K9T,CYP3A4,1RD,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4K9U,CYP3A4,5AW,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4K9V,CYP3A4,6AW,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4K9W,CYP3A4,7AW,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4K9X,CYP3A4,8AW,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
4NY4,CYP3A4,2QH,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
5A1P,CYP3A4,STR,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
5A1R,CYP3A4,STR,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
5G5J,CYP3A4,MF8,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
5TE8,CYP3A4,08J,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
5VC0,CYP3A4,RIT,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
5VCC,CYP3A4,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
5VCD,CYP3A4,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
5VCE,CYP3A4,RIT,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
5VCG,CYP3A4,08Y,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BCZ,CYP3A4,D7Y,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BD5,CYP3A4,D7M,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BD6,CYP3A4,80K,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BD7,CYP3A4,D7J,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BD8,CYP3A4,D81,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BDH,CYP3A4,DEV,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BDI,CYP3A4,DEJ,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BDK,CYP3A4,DJ1,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6BDM,CYP3A4,Y83,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DA2,CYP3A4,G0D,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DA3,CYP3A4,G0D,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DA5,CYP3A4,G1J,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DA8,CYP3A4,G0J,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DAA,CYP3A4,G0M,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DAB,CYP3A4,G0V,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DAC,CYP3A4,FZV,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DAG,CYP3A4,G0Y,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DAJ,CYP3A4,FZV,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6DAL,CYP3A4,G1D,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6MA6,CYP3A4,MYT,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6MA7,CYP3A4,TPF,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6MA8,CYP3A4,PMF,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6OO9,CYP3A4,MWV,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6OOA,CYP3A4,MWY,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6OOB,CYP3A4,MWS,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNE,CYP3A4,QES,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNG,CYP3A4,QEP,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNH,CYP3A4,QEA,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNI,CYP3A4,QDV,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNJ,CYP3A4,QDY,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNK,CYP3A4,QE4,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNL,CYP3A4,QDJ,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
6UNM,CYP3A4,QDP,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KS8,CYP3A4,X8S,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
7KSA,CYP3A4,X8P,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
7KVH,CYP3A4,X5Y,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVI,CYP3A4,X7P,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVJ,CYP3A4,X7M,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVK,CYP3A4,X7J,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVM,CYP3A4,X71,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVN,CYP3A4,X6V,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVO,CYP3A4,X6S,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVP,CYP3A4,X6J,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVQ,CYP3A4,X7D,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7KVS,CYP3A4,X74,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7LXL,CYP3A4,YNV,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UAY,CYP3A4,O39,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UAZ,CYP3A4,O3L,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UF9,CYP3A4,NH0,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UFA,CYP3A4,NI6,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UFB,CYP3A4,NJ0,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UFC,CYP3A4,NJO,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UFD,CYP3A4,T0K,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UFE,CYP3A4,NXR,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
7UFF,CYP3A4,NYF,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
8DYC,CYP3A4,UC7,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
8EWD,CYP3A4,WZN,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
8EWE,CYP3A4,X0E,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
8EWL,CYP3A4,X1C,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
8EWM,CYP3A4,X1I,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
8EWN,CYP3A4,X1O,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
8EWP,CYP3A4,X2Q,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
8EWQ,CYP3A4,X2B,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
8EWR,CYP3A4,WZN,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
8EWS,CYP3A4,X2Q,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
8EXB,CYP3A4,X4E,selected_nearest_heme,True,0.0,20.0,50.0,20.0,20.0,False,True,True,True,True,True,False
8SO1,CYP3A4,CFF,selected_nearest_heme_completed_pilot,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
8SO2,CYP3A4,CFF,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
8SPD,CYP3A4,CL6,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BBB,CYP3A4,A1APA,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BV5,CYP3A4,A1ASV,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BV6,CYP3A4,A1ASU,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BV7,CYP3A4,A1AST,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BV8,CYP3A4,A1ASS,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BV9,CYP3A4,A1ASR,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BVA,CYP3A4,A1ASQ,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BVB,CYP3A4,A1ASP,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9BVC,CYP3A4,A1ASO,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COR,CYP3A4,A1A07,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COS,CYP3A4,A1A06,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COT,CYP3A4,A1A08,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COU,CYP3A4,A1A4U,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COV,CYP3A4,A1A4S,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COW,CYP3A4,A1A4V,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COX,CYP3A4,A1A4K,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9COY,CYP3A4,A1A4T,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True
9GK1,CYP3A4,0,heme_only_no_eligible_ligand,False,0.0,0.0,0.0,0.0,0.0,False,False,False,False,False,False,False
9MS1,CYP3A4,A1BNX,selected_nearest_heme,True,20.0,20.0,50.0,20.0,20.0,True,True,True,True,True,True,True