Alphafold AI-generated protein structure to empower Boltzmann Maps Fragment-based Drug Design

Since its first public test in 2018, Alphafold has made great strides in providing the scientific community with highly accurate AI-generated protein structure predictions. A recent database release by Alphafold contained over 200 million entries and boasts broad coverage of the UniProt protein sequence and annotation repository. Boltzmann Maps puts the power of the Alphafold database directly in the hands of users and allows for advanced analysis of protein structures.

Alphafold enabled FBDD

From the BMaps web application simply select Choose Protein and enter the UniProt ID into the search box. Alphafold AI-generated constructs, complete with color coding based on model confidence, can be visualized as shown below, or used immediately for docking and other modeling tasks.

T-cell immunomodulatory protein homolog (Q8I3H7) visualized in BMAPs. Amino acid color based on a per-residue confidence score (pLDDT) between 0 and 100.

Simulations can be run on the complete structure, or low confidence residues can be filtered out.