Campaign Overview
- Campaigns
- 2
- Candidates
- 302
- Pharmacophore Features
- 8
- Best WeaveRank
- 1.92
Ligand Identity
- Name
- PFOA (perfluorooctanoic acid)
- Modality
- Small Molecule
- SMILES
- O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
- PubChem CID
- 9554 ↗
Compound Details
- IUPAC Name
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
- Molecular Formula
- C8HF15O2
- Molecular Weight
- 414.07 g/mol
- InChI
- InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
- InChI Key
- SNGREZUHAYWORS-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.653
- Molecular Weight
- 414.06 g/mol
- logP
- 4.45
- H-Bond Donors
- 1
- H-Bond Acceptors
- 1
- Rotatable Bonds
- 6
- Lipinski Violations
- 0
- ADMET Risk
- 0.39
- ADMET Toxicity Risk
- 0.7
- Synthetic Accessibility
- 0.81
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
4H-Bond Acceptor
2H-Bond Donor
2Negative Ionizable
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.92 | — | boltzgen |
| BG_SM_DENOVO… | 1.56 | — | boltzgen |
| BG_SM_DENOVO… | 1.18 | — | boltzgen |
| BG_SM_DENOVO… | 1.17 | — | boltzgen |
| BG_SM_DENOVO… | 1.10 | — | boltzgen |
Related Articles
PFOA Binder Design with AffiniBind: A Ligand-Conditioned Campaign
A ligand-conditioned design campaign targeting perfluorooctanoic acid produced 187 candidate binders, with the top-ranked design reaching a docking score of -8.26 kcal/mol and a generator confidence of 0.902.
Computational Protein Engineering11 min read
PFOA Binder Design with AffiniBind: A Ligand-Conditioned Campaign
A ligand-conditioned design campaign targeting perfluorooctanoic acid produced 115 candidate binders, with docking scores reaching -7.93 kcal/mol and a top generator confidence score of 0.8557.
Computational Protein Engineering11 min read