Wrong Predictions Browser

Every incorrect prediction, fully disclosed. We believe transparency about failure modes is essential to scientific credibility.

wrong predictions

96.54%

validated accuracy

1,533

compounds tested

100%

fully disclosed

Errors only

Showing 50 families with 93 total wrong predictions

Family↑↓	Scope	N↑↓	Wrong↓	LOO Accuracy↑↓	Method	Source
4-AQ (other) Pharmaceutical	Exploratory	110	34	69.1%	v2	ChEMBL 36
tert-Carbinol triazole Pharmaceutical	Validated	170	14	91.8%	v6	ChEMBL 36
Aryl-ethanolamines Pharmaceutical	Validated	181	11	93.9%	v1	ChEMBL 36
Amino-alcohols (REDACTED) Pharmaceutical	Validated	92	9	90.2%	v8	ChEMBL 36
Morphinan antagonists Pharmaceutical	Validated	259	8	96.9%	v2	ChEMBL 36
Catecholamines (3,4-diol) Pharmaceutical	Validated	61	6	90.2%	v1	ChEMBL 36
Classical 4-AQ (7-Cl) Pharmaceutical	Exploratory	48	5	89.6%	v2	ChEMBL 36
Pyrrolidinone SV2A Pharmaceutical	Validated	79	2	97.5%	v1	ChEMBL 36
8-Aminoquinolines Pharmaceutical	Validated	22	2	90.9%	v1	ChEMBL 36
Arylpropionic acids Pharmaceutical	Validated	94	1	98.9%	v1	ChEMBL 36
N-methyl pipecoloxylidides Pharmaceutical	Exploratory	1	1	0.0%	v1	Legacy
β-blockers (N-tBu) Pharmaceutical	Validated	22	0	100.0%	v1	ChEMBL 36
Morphinan agonists Pharmaceutical	Validated	18	0	100.0%	v1	Legacy
ACCase herbicides Agricultural	Validated	17	0	100.0%	v1	Legacy
Pipecoloxylidides (N≥C3) Pharmaceutical	Validated	10	0	100.0%	v1	Legacy
DHP (ester-sidechain) Pharmaceutical	Validated	16	0	100.0%	v1	ChEMBL 36
DHP (C4 ring-chiral) Pharmaceutical	Validated	43	0	100.0%	v4	ChEMBL 36
Benzamide antipsychotics Pharmaceutical	Validated	306	0	100.0%	v2	ChEMBL 36
ACE inhibitors Pharmaceutical	Validated	23	0	100.0%	v1	ChEMBL 36
Proton pump inhibitors Pharmaceutical	Validated	16	0	100.0%	v1	ChEMBL 36
Axial atropisomers Pharmaceutical	Validated	21	0	100.0%	v7	ChEMBL 36
Triazole dioxolanes Agricultural	Exploratory	7	0	100.0%	v6	Legacy
Triazole open-chain Agricultural	Validated	7	0	100.0%	v6	Legacy
Triazole fused-ring Agricultural	Exploratory	6	0	100.0%	v6	Legacy
α-Carbon triazoles Agricultural	Exploratory	6	0	100.0%	v1	Legacy
Metalaxyl (MeO-acetyl) Agricultural	Exploratory	4	0	100.0%	v1	Legacy
Benalaxyl (Ph-acetyl) Agricultural	Exploratory	4	0	100.0%	v1	Legacy
Coumarin anticoagulants Pharmaceutical	Validated	16	0	100.0%	v1	Legacy
PARP inhibitors Pharmaceutical	Exploratory	16	0	100.0%	v1	Legacy
ALK inhibitors Pharmaceutical	Exploratory	11	0	100.0%	v1	Legacy
SNRI antidepressants Pharmaceutical	Exploratory	19	0	100.0%	v1	Legacy
Diamide insecticides Agricultural	Exploratory	4	0	100.0%	v1	Legacy
Neonicotinoids Agricultural	Exploratory	4	0	100.0%	v1	Legacy
Amino acid sulfoxides Pharmaceutical	Validated	8	0	100.0%	v1	Legacy
Pyrimidine nucleosides Pharmaceutical	Validated	18	0	100.0%	v1	Legacy
Oxazolidinone antibiotics Pharmaceutical	Exploratory	10	0	100.0%	v1	Legacy
Fluoroquinolones Pharmaceutical	Exploratory	8	0	100.0%	v1	Legacy
Propylamine antihistamines Pharmaceutical	Exploratory	16	0	100.0%	v1	Legacy
Arylcyclohexylamines Pharmaceutical	Exploratory	11	0	100.0%	v1	Legacy
Thienopyridines Pharmaceutical	Exploratory	3	0	100.0%	v1	Legacy
Chloroacetanilides Agricultural	Exploratory	4	0	100.0%	v1	Legacy
Imidazolinones Agricultural	Exploratory	4	0	100.0%	v1	Legacy
3-OH Benzodiazepines Pharmaceutical	Exploratory	6	0	100.0%	v1	Legacy
FOP herbicides Agricultural	Exploratory	4	0	100.0%	v1	Legacy
Pyrethroid insecticides Agricultural	Exploratory	9	0	100.0%	v1	Legacy
Benzothiazepine CCBs Pharmaceutical	Exploratory	2	0	100.0%	v1	Legacy
Carbapenem antibiotics Pharmaceutical	Validated	8	0	100.0%	v1	Legacy
Cephalosporin antibiotics Pharmaceutical	Validated	10	0	100.0%	v1	Legacy
PI3K inhibitors Pharmaceutical	Validated	16	0	100.0%	pending-subclassification	Legacy
JAK pyrrolopyrimidines Pharmaceutical	Exploratory	24	0	100.0%	pending-subclassification	Legacy

Error distribution (validated compound classes)

tert-Carbinol triazole

14 (26.4%)

Aryl-ethanolamines

11 (20.8%)

Amino-alcohols (REDACTED)

9 (17.0%)

Morphinan antagonists

8 (15.1%)

Catecholamines (3,4-diol)

6 (11.3%)

Pyrrolidinone SV2A

2 (3.8%)

8-Aminoquinolines

2 (3.8%)

Arylpropionic acids

1 (1.9%)

How wrong predictions are identified

Wrong predictions are identified through leave-one-out (LOO) cross-validation against ChEMBL release 36. For each compound in a family, we remove it from the training set, predict its chirality using the family's computational method, and compare to the known CIP label parsed from the compound's SMILES via RDKit. A prediction is “wrong” when the predicted active enantiomer (R or S) does not match the experimentally determined assignment.

Families without ChEMBL cross-validation data (shown as “Legacy only”) use prospective blind validation instead: compounds were selected and locked before predictions were run.

Read the full methodology →