Alterlab alphafold
Skill AlterLab-IEU/AlterLab-Academic-Skills/skills/bioinformatics/alterlab-alphafold
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npx -y skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-alphafoldAssembled from the repository path, not quoted from the project. Check it against their README if it does not work.
What its author says it does
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Predict protein 3D structures with AlphaFold2 via ColabFold — MMseqs2-accelerated MSAs, monomer and AlphaFold2-Multimer complex folding, and confidence-based validation (pLDDT, pTM/ipTM, PAE). Use when folding a protein sequence or complex from FASTA, generating a predicted structure with confidence metrics, ranking models, or checking self-consistency of a design. For co-folding a protein WITH a small-molecule ligand or predicting binding affinity prefer alterlab-boltz; for antibody–antigen or one-FASTA multi-entity complexes prefer alterlab-chai; to LOOK UP an already-computed structure prefer alterlab-alphafold-db; for ESM embeddings or inverse folding prefer alterlab-esm. Part of the AlterLab Academic Skills suite.
The file declares its own license as MIT. That is the author’s claim about this one file, and it is not the same thing as the license GitHub reports for the repository, which is listed with the other numbers below.
SKILL.md
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AlphaFold (via ColabFold)
Overview
Predict a protein's 3D structure from its amino-acid sequence with AlphaFold2, run through ColabFold (Mirdita et al., Nature Methods 2022) — which replaces AlphaFold's slow genetic-database MSA search with the fast MMseqs2 API, making folding practical on a single GPU. Handles single chains (monomer) and complexes via AlphaFold2-Multimer (Evans et al. 2021), and reports per-residue and per-interface confidence metrics so you know which parts of a prediction to trust.
This skill runs folding and returns structures + confidence. To retrieve an
already-computed AlphaFold prediction for a known UniProt entry without running anything,
use alterlab-alphafold-db instead.
When to Use This Skill
Use this skill when the user wants to:
- Fold a protein sequence (FASTA) into a predicted 3D structure (PDB/mmCIF).
- Predict a protein complex (AF2-Multimer) and score the interface (ipTM).
- Rank multiple models and read confidence (pLDDT, pTM, PAE) to judge reliability.
- Validate a designed sequence by refolding it and checking self-consistency vs. a target.
Does NOT Trigger
| Scenario | Use instead |
|---|---|
| Co-fold a protein with a ligand (SMILES/CCD) or predict binding affinity | alterlab-boltz |
| Antibody–antigen / arbitrary multi-entity complex from one FASTA | alterlab-chai |
| Look up a precomputed AlphaFold model by UniProt id | alterlab-alphafold-db |
| ESM embeddings, inverse folding, generative design | alterlab-esm |
| Dock a ligand into an existing structure | alterlab-diffdock |
| De-novo backbone generation | alterlab-rfdiffusion |
Core Capabilities
1. Monomer folding
# One sequence per FASTA record; MSAs via the hosted MMseqs2 API (--msa-mode)
colabfold_batch input.fasta out/ --num-models 5 --num-recycle 3
Outputs per record: ranked *_relaxed_rank_001_*.pdb, a JSON with plddt/pae, and
coverage/pLDDT plots. TODO(verify) exact flag names against your installed ColabFold.
2. Complex folding (AF2-Multimer)
Join chains with a colon in one FASTA record to fold a complex:
>my_complex
MKT...AAA:MSE...GGG
colabfold_batch complex.fasta out/ --model-type alphafold2_multimer_v3
Read ipTM (interface confidence) and the inter-chain PAE block to judge whether the predicted interface is meaningful, not just the intra-chain pLDDT.
3. Confidence and validation
| Metric | Reads |
|---|---|
| pLDDT (0–100, per residue) | local confidence; <50 = likely disordered/unreliable |
| pTM | global fold confidence |
| ipTM | interface confidence (complexes) — the number that matters for binding |
| PAE | expected positional error between residue pairs; low off-diagonal = confident relative orientation |
Self-consistency check (validating a design): fold the candidate, then compare to the
intended backbone (e.g. TM-score / RMSD). A design that folds back to its target with high
pLDDT and low PAE is self-consistent — the standard acceptance gate in a
design→fold→score loop (see alterlab-proteinmpnn, alterlab-rfdiffusion).
4. Running on a GPU
Folding needs a CUDA GPU. For anything beyond a quick monomer, dispatch through
alterlab-remote-compute (SLURM or a managed GPU provider): submit colabfold_batch, poll
to completion, and harvest out/.
Resources
references/colabfold_usage.md— install/pinning, MSA modes (API vs. local DB), templates, relaxation, batch/array runs, and full metric interpretation. Loaded on demand.
Part of the AlterLab Academic Skills suite.