AI Protein Folding With Small Molecules Access Through Boltzmann Maps

Being able to model biomolecular structures is imperative in in silico drug design and hit-to-lead optimization. When crystal protein structures are unavailable, protein structure prediction programs have become a vital tool in scientists’ toolbox. To increase accessibility and function, programs such as AlphaFold31 have arisen to address this need. However, access to many of these tools has remained limited to academia, limiting the use of drug design in commercial spaces. These tools also are limited in predicting small molecule binding motifs. These limitations led to the production of other programs that remove that barrier for scientists, such as RosettaFold All Atom2 from David Baker’s Lab at The University of Washington, Boltz-13 developed out of the CSAIL and Jameel Clinic labs at MIT and Chai-14 from the Chai Discovery Team.

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100% PDB Availability and Automation of Protein Preparation

With the new release of Boltzmann Maps comes enhanced reliability for protein structure loading and automation of protein preparation for energy minimization, docking and fragment simulations. The entirety of the Protein Data Bank (PDB) is now available to view in Boltzmann Maps. 

As an example, log into BMaps to view PDB ID 3n7h: https://www.boltzmannmaps.com/structure/3n7h. The PDB featured this mosquito odorant binding protein in complex with DEET (DE3 ligand) as one of the “Molecules of the Month” for June 2023.

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