Month: June 2023

Boltzmann Maps is pleased to introduce an integration with Pharmit as an option for pharmacophore screening. Pharmit is a search tool for finding small molecule inhibitors that bind to a target of interest. The tool searches libraries for compounds with desired features in the right geometry. Boltzmann Maps integration allows the user to send a protein-ligand system from BMaps to Pharmit for search based on the compound’s features or other user-specified features. Pharmit’s nine built-in libraries include almost 250M compound entries, and the 1,059 publicly accessible user-contributed libraries contain another 45M entries.

Pharmit can be accessed via the Export button on the bottom right of the BMaps web app.

Continue reading Pharmacophore screening using Pharmit in Boltzmann Maps →

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.

Continue reading 100% PDB Availability and Automation of Protein Preparation →