Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | AKR1B1 | P15121 | 2/20 | 1.00 |
| ▸ | CYP2C9 | P11712 | 2/20 | 0.79 |
| ▸ | KCNH2 | Q12809 | 2/20 | 0.79 |
| ▸ | CACNA1F | O60840 | 1/20 | 0.79 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.79 |
| ▸ | MAPT | P10636 | 1/20 | 0.79 |
| ▸ | HTR2A | P28223 | 1/20 | 0.79 |
| ▸ | HRH1 | P35367 | 1/20 | 0.79 |
| ▸ | SCN1A | P35498 | 1/20 | 0.79 |
| ▸ | SCN4A | P35499 | 1/20 | 0.79 |
| ▸ | BLM | P54132 | 1/20 | 0.79 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.79 |
| ▸ | CACNA1D | Q01668 | 1/20 | 0.79 |
| ▸ | CACNA1S | Q13698 | 1/20 | 0.79 |
| ▸ | CACNA1C | Q13936 | 1/20 | 0.79 |
| ▸ | SCN5A | Q14524 | 1/20 | 0.79 |
| ▸ | SCN2A | Q99250 | 1/20 | 0.79 |
| ▸ | SCN3A | Q9NY46 | 1/20 | 0.79 |
| ▸ | GAA | P10253 | 2/20 | 0.49 |
| ▸ | MMP2 | P08253 | 2/20 | 0.49 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| SCHEMBL2739126 | 1.00 | AKR1B1 (1.00) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| SCHEMBL4560525 | 1.00 | AKR1B1 (1.00) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| SCHEMBL11090370 | 0.93 | AKR1B1 (0.86) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| Phenytoin SCHEMBL5499612 | 0.89 | CYP2C9 (1.00) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| Phenytoin SCHEMBL3440 | 0.89 | CYP2C9 (1.00) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| Phenytoin SCHEMBL838778 | 0.87 | CYP2C9 (0.81) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| Phenytoin SCHEMBL28905600 | 0.87 | CYP2C9 (0.88) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| Phenytoin SCHEMBL2140317 | 0.87 | CYP2C9 (0.96) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| Phenytoin SCHEMBL5160618 | 0.87 | CYP2C9 (0.96) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 | |
| Phenytoin SCHEMBL1461588 | 0.87 | CYP2C9 (0.96) | AKR1B1CYP2C9KCNH2CACNA1FALDH1A1 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-8793078-B2 | Method for predicting activation energy using atomic fingerprint descriptor or atomic descriptor | BIOINFORMATICS & MOLECULAR DESIGN RESEARCH CENTER (KR) | 2014-07-29 | — | — | US | disclosed |
| US-20120084012-A1 | METHOD FOR PREDICTING ACTIVATION ENERGY USING ATOMIC FINGERPRINT DESCRIPTOR OR ATOMIC DESCRIPTOR | BIOINFORMATICS & MOLECULAR DESIGN RESEARCH CENTER (KR) | 2012-04-05 | — | — | US | disclosed |
| US-20110213558-A1 | METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR | BIOINFORMATICS & MOLECULAR DESIGN RESEARCH CENTER (KR) | 2011-09-01 | — | — | US | disclosed |
| EP-2354987-A2 | METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR | Bioinformatics&Molecular Design Research Center (KR) | 2011-08-10 | — | — | EP | disclosed |
| WO-2010056053-A2 | METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR | 사단법인 분자설계연구소 (KR) | 2010-05-20 | — | — | WO | disclosed |