Campaign Overview
- Campaigns
- 3
- Candidates
- 482
- Pharmacophore Features
- 12
- Best WeaveRank
- 2.66
Ligand Identity
- Name
- TFA (trifluoroacetic acid)
- Modality
- Small Molecule
- SMILES
- O=C(O)C(F)(F)F
- PubChem CID
- 6422 ↗
Compound Details
- IUPAC Name
- 2,2,2-trifluoroacetic acid
- Molecular Formula
- C2HF3O2
- Molecular Weight
- 114.02 g/mol
- InChI
- InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
- InChI Key
- DTQVDTLACAAQTR-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.501
- Molecular Weight
- 114.02 g/mol
- logP
- 0.63
- H-Bond Donors
- 1
- H-Bond Acceptors
- 1
- Rotatable Bonds
- 0
- Lipinski Violations
- 0
- ADMET Risk
- 0.36
- ADMET Toxicity Risk
- 0.74
- Synthetic Accessibility
- 0.89
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
6H-Bond Acceptor
3H-Bond Donor
3Negative Ionizable
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 2.66 | — | boltzgen |
| BG_SM_DENOVO… | 1.99 | — | boltzgen |
| BG_SM_DENOVO… | 1.73 | — | boltzgen |
| BG_SM_DENOVO… | 1.49 | — | boltzgen |
| BG_SM_DENOVO… | 1.31 | — | boltzgen |
Related Articles
Designing Protein Binders Against Trifluoroacetic Acid (TFA)
A ligand-conditioned binder design campaign targeting trifluoroacetic acid produced 177 candidates, with the top design reaching a generator confidence score of 0.8277 and a docking score of -2.41 kcal/mol.
Computational Protein Engineering11 min read
TFA Binder Design: A Ligand-Conditioned Campaign Against Trifluoroacetic Acid
A WeaveSeq AffiniBind campaign targeting trifluoroacetic acid generated 190 protein binder candidates, with the top design reaching a docking score of -3.61 kcal/mol and a generator confidence score of 0.841.
Computational Protein Engineering10 min read
Designing Protein Binders Against TFA: A Ligand-Conditioned Campaign
A ligand-conditioned binder design campaign against trifluoroacetic acid produced 115 candidates, with the top design reaching a docking score of -3.63 kcal/mol and a generator confidence of 0.8367.
Computational Protein Engineering11 min read