BMaps version 1.0 is now released at the boltzmannmaps.com website, launching the first Web-based fragment-based design application using Boltzmann Maps.
The BMaps Web application introduces fragment-based design based on Boltzmann fragment maps to a world-wide audience. A web application for in silico drug design, BMaps is a large software package that runs in your web browser, supported by AWS cloud-hosted data management and computational resources.
Hundreds of thousands of the maps, representing a broad diversity of fragments, have been pre-computed on almost 500 therapeutically-relevant proteins – a number that will grow to several 1,000 over the next few years. BMaps enables users to interrogate this large dataset for novel chemical modifications to their hit compounds, ranked by affinity.
A significant advance in availability of Boltzmann maps, users can also, for the first time, simulate their own fragment sets against the installed proteins or against most structures in the Protein Data Bank.
BMaps is a new tool with the promise to expand access to and lower the cost of computational chemistry modeling.