About Boltzmann Maps

The Boltzmann Maps web application (BMaps) was developed with two primary objectives:

  1. Make the basic molecular modeling functions – visualization, docking, and energy minimization – available in a way that is dramatically simpler and less costly to use
  2. Make available a large repository of chemical fragment binding simulation data (Boltzmann Maps) which has been compiled by us with NIH support. Our focus is on the questions that drug designers ask about how their compounds interact with a target protein to achieve potent binding. With such insights they can pursue ideas about how to make significant improvements.

Chemical fragment binding data has been used in our proprietary drug discovery programs for over a decade with significant success. However, it has not been available to the broader public. Our goal is to change that. Previously, design tools were used to visualize and search the statistical distributions of fragment binding poses, but this was a complex process requiring a lot of expertise. With BMaps, we realized that it was critical to make it much simpler to mine the data for ideas for improving compounds. Just a click on the desired atom or R-group now produces a list of ranked compound substitutions.

Because water molecules often play an important role in protein-compound binding, there have been numerous schemes developed to quantitatively estimate this effect. Unfortunately, the best methods have been very expensive. BMaps now offers one of the most accurate water mapping techniques to everyone, with precomputed water maps for hundreds of structures and a very low cost for processing user-provided structures.

Why Boltzmann Maps

The Boltzmann Maps web application is enabling the democratization of in silico drug discovery by delivering insights about drug compounds from molecular modeling at an unprecedented low cost and with delightful ease-of-use. It builds upon established modeling software, our Boltzmann fragment binding maps, and tight integration with other software, data formats, and web services. Our vision is to continue to make the leading techniques in molecular modeling, such as evaluation of binding free energy, available to the broadest audience of drug researchers.

The development of the Boltzmann Maps website was supported by National Institute of General Medical Sciences (NIGMS) of the National Institutes of Health under award number R43GM109549.