Protein profile

PA4239

30S ribosomal protein S4

Genome: NC_002516.2

Gene: PA4239 rpsD Structure source: AlphaFold UniProt O52759

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Amino acids 206

Annotations 6

Features 23

PDB binders 28

Druggability 0.635

Overview

Basic information about this protein and its source genome.

Accession: PA4239
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4239 rpsD
Status: annotated
Amino acids: 206
Structure source: AlphaFold

GO:0015935 The smaller of the two subunits of a ribosome. GO:0019843 Binding to a ribosomal RNA. GO:0003735 The action of a molecule that contributes to the structural integrity of the ribosome. GO:0042274 A cellular process that results in the biosynthesis of constituent macromolecules, assembly, and arrangement of constituent parts of a small ribosomal subunit; includes transport to the sites of protein synthesis. GO:0006412 The cellular metabolic process in which a protein is formed, using the sequence of a mature mRNA or circRNA molecule to specify the sequence of amino acids in a polypeptide chain. Translation is mediated by the ribosome, and begins with the formation of a ternary complex between aminoacylated initiator methionine tRNA, GTP, and initiation factor 2, which subsequently associates with the small subunit of the ribosome and an mRNA or circRNA. Translation ends with the release of a polypeptide chain from the ribosome. GO:0003723 Binding to an RNA molecule or a portion thereof.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.635

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0015935 The smaller of the two subunits of a ribosome.
GO:0019843 Binding to a ribosomal RNA.
GO:0003735 The action of a molecule that contributes to the structural integrity of the ribosome.
GO:0042274 A cellular process that results in the biosynthesis of constituent macromolecules, assembly, and arrangement of constituent parts of a small ribosomal subunit; includes transport to the sites of protein synthesis.
GO:0006412 The cellular metabolic process in which a protein is formed, using the sequence of a mature mRNA or circRNA molecule to specify the sequence of amino acids in a polypeptide chain. Translation is mediated by the ribosome, and begins with the formation of a ternary complex between aminoacylated initiator methionine tRNA, GTP, and initiation factor 2, which subsequently associates with the small subunit of the ribosome and an mRNA or circRNA. Translation ends with the release of a polypeptide chain from the ribosome.
GO:0003723 Binding to an RNA molecule or a portion thereof.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
3	103	FunFam	G3DSA:1.10.1050.10:FF:000001	30S ribosomal protein S4
3	95	Pfam	PF00163	Ribosomal protein S4/S9 N-terminal domain
3	95	InterPro	IPR001912	Ribosomal protein S4/S9, N-terminal
3	206	SUPERFAMILY	SSF55174	Alpha-L RNA-binding motif
97	143	Pfam	PF01479	S4 domain
97	143	InterPro	IPR002942	RNA-binding S4 domain
95	191	FunFam	G3DSA:3.10.290.10:FF:000001	30S ribosomal protein S4
1	206	Hamap	MF_01306_B	30S ribosomal protein S4 [rpsD].
1	206	InterPro	IPR005709	Ribosomal protein S4, bacterial-type
95	191	Gene3D	G3DSA:3.10.290.10	-
95	191	InterPro	IPR036986	RNA-binding S4 domain superfamily
3	206	Gene3D	G3DSA:1.10.1050.10	Ribosomal Protein S4 Delta 41; Chain A, domain 1
3	206	NCBIfam	TIGR01017	30S ribosomal protein S4
3	206	InterPro	IPR005709	Ribosomal protein S4, bacterial-type
97	155	CDD	cd00165	S4
3	95	SMART	SM01390	Ribosomal_S4_2
94	118	ProSitePatterns	PS00632	Ribosomal protein S4 signature.
94	118	InterPro	IPR018079	Ribosomal protein S4, conserved site
96	160	SMART	SM00363	s4_6
96	160	InterPro	IPR002942	RNA-binding S4 domain
96	156	ProSiteProfiles	PS50889	S4 RNA-binding domain profile.
7	155	PANTHER	PTHR11831	30S 40S RIBOSOMAL PROTEIN
7	155	InterPro	IPR022801	Ribosomal protein S4/S9

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4239	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.635

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

78 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
004	4V9R	P80373	151.2 Da LogP 0.77 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](C(=O)O)N`
2QZ	4WQU	P80373	147.2 Da LogP -0.62 TPSA 60.8	✓ Ro5	✓ Clean	`C[C@H]([C@@H](C(=O)O)N(C)C)O`
2R1	4V9R	P80373	159.1 Da LogP -1.33 TPSA 96.1	✓ Ro5	✓ Clean	`C1[C@H](O1)/C(=C(\C(=O)O)/N)/CO`
2R3	4WQU	P80373	211.2 Da LogP 0.14 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc(cc1)[C@H]([C@@H](C(=O)O)N)O`
5MC	5W4K	P80373	337.2 Da LogP -2.14 TPSA 177.4	✓ Ro5	✓ Clean	`CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)…`
5MU	4Y4P	P80373	338.2 Da LogP -2.43 TPSA 171.3	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)…`
7MG	6N9F	P80373	379.3 Da LogP -2.88 TPSA 194.7	1 viol.	✓ Clean	`CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C…`
9VA	5W4K	P80373	199.2 Da LogP -1.82 TPSA 104.8	✓ Ro5	✓ Clean	`C1=N[C@H](C(=O)N[C@H]1CCC(=O)N)CO`
A	5FDU	P80373	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
A2M	6OXA	P80373	361.3 Da LogP -1.21 TPSA 175.1	✓ Ro5	✓ Clean	`CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP…`
A3P	6OTR	P80373	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
C	5W4K	P80373	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
FSD	6CZR	P80373	618.7 Da LogP -0.38 TPSA 210.7	3 viol.	✓ Clean	`C[C@@H]1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)c…`
FUA	4WQF	P80373	516.7 Da LogP 5.67 TPSA 104.1	2 viol.	✓ Clean	`C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[…`
G7M	5W4K	P80373	378.3 Da LogP -3.14 TPSA 197.0	1 viol.	✓ Clean	`C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H](…`
GCP	5J8B	P80373	521.2 Da LogP -2.22 TPSA 289.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
LUJ	6O97	P80373	641.7 Da LogP -6.81 TPSA 327.1	3 viol.	✓ Clean	`CCC[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)N)O[C@@H…`
M2G	5W4K	P80373	391.3 Da LogP -2.09 TPSA 183.3	✓ Ro5	✓ Clean	`CN(C)C1=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)C…`
MVA	4WQU	P80373	131.2 Da LogP 0.31 TPSA 49.3	✓ Ro5	✓ Clean	`CC(C)[C@@H](C(=O)O)NC`
NMY	4LF6	P80373	614.7 Da LogP -8.90 TPSA 353.1	3 viol.	✓ Clean	`C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@…`
OHX	4V8E	P80373	286.4 Da LogP -3.55 TPSA 156.1	1 viol.	✓ Clean	`N[Os](N)(N)(N)(N)N`
OMG	6N9F	P80373	377.3 Da LogP -1.92 TPSA 195.0	✓ Ro5	✓ Clean	`CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)…`
OMU	6OXA	P80373	338.2 Da LogP -2.08 TPSA 160.3	✓ Ro5	✓ Clean	`CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO…`
PAR	4DR2	P80373	615.6 Da LogP -8.86 TPSA 347.3	3 viol.	✓ Clean	`C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@…`
PCY	4KHP	P80373	558.6 Da LogP 0.75 TPSA 194.7	2 viol.	✓ Clean	`Cc1cccc(c1C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2…`
PSU	5IB8	P80373	324.2 Da LogP -2.67 TPSA 182.2	1 viol.	✓ Clean	`C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2…`
TAC	1I97	P80373	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]3…`
WO2	1I94	P80373	—	—	—	`[O][W]1234O[W]567(O[W]89%10(O5[P]5%11O%12[W]%13…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC11525121	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC11887860	1.000	211.2 Da LogP 0.14 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc([C@@H](O)[C@@H](N)C(=O)O)cc1`
ZINC11887865	1.000	211.2 Da LogP 0.14 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc([C@H](O)[C@@H](N)C(=O)O)cc1`
ZINC11887869	1.000	211.2 Da LogP 0.14 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc([C@@H](O)[C@H](N)C(=O)O)cc1`
ZINC11887871	1.000	211.2 Da LogP 0.14 TPSA 92.8	✓ Ro5	✓ Clean	`COc1ccc([C@H](O)[C@H](N)C(=O)O)cc1`
ZINC13511986	1.000	337.2 Da LogP -2.14 TPSA 177.4	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2…`
ZINC13515793	1.000	338.2 Da LogP -2.43 TPSA 171.3	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2…`
ZINC13518964	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1532524	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC1571045	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC16546001	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC1785780	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC1785781	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]…`
ZINC18202167	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC1842158	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC20410403	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC2046931	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC21984166	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC239173596	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC3201891	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3861744	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869480	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869481	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC3869482	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC3869483	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC3954230	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC3977897	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4059755	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4215819	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC43771554	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4806442	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4807269	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC575338663	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC84441937	1.000	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC8613159	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8613167	1.000	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8952080	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H…`
ZINC9007749	1.000	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]…`
ZINC100052153	0.905	454.5 Da LogP -6.65 TPSA 262.4	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC242575106	0.905	454.5 Da LogP -6.65 TPSA 262.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO…`
ZINC242575107	0.905	454.5 Da LogP -6.65 TPSA 262.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO…`
ZINC242575109	0.905	454.5 Da LogP -6.65 TPSA 262.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@H](CO…`
ZINC43664297	0.905	454.5 Da LogP -6.65 TPSA 262.4	2 viol.	✓ Clean	`NC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@H]3O[C@@H](CO…`
ZINC53255716	0.905	454.5 Da LogP -6.65 TPSA 262.4	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`
ZINC56874669	0.905	454.5 Da LogP -6.65 TPSA 262.4	2 viol.	✓ Clean	`NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.