Home » Boltzmann Maps

A web application for drug design, empowering early stage drug discovery.

Boltzmann Maps provides you, a drug researcher, with tools to design and prioritize small molecules in pre-clinical drug discovery. You identify candidates by visualizing how and why compounds interact with target proteins, and by exploring suggested compound modifications derived from chemical fragment binding maps. The result is higher affinity and more selective compounds that specifically exploit details of binding sites of a particular protein. Boltzmann Maps is low-cost, easy-to-learn, and available everywhere via the Web. Our mission is to enable you to progress novel, high-quality New Chemical Entities to the clinic, faster.

Learn More

Services to provide insights about your compounds:

Select and visualize a protein of interest to you from 100’s available with pre-computed water maps and chemical fragment maps, or download from the Protein Databank.
Understand why ligands are binding by viewing energy highlights and where tightly-bound water molecules are located, with binding ranked by free energy.
Drag-and-drop or draw your compounds, automatically aligned to an existing ligand or docked with a single click.
Explore and evaluate compound modifications to improve affinity or other properties by clicking on R-groups to grow/replace using fragment maps, or draw your own ideas.
Export your chemistry ideas to other tools such as ChemDraw, web services such as CDD Vault, or as pictures to paste into documents or presentations.

NEWS about Boltzmann Maps:

New: Compound energy minimization with OpenMM The Boltzmann Maps web app now employs GPU-accelerated OpenMM software for compound energy minimization in the context of a protein. The reported energies include van der Waals and electrostatic energies between compound and protein, as well as the change of a compound's internal energies between the unbound and bound configurations (stress). These energy reports are a key metric for evaluating and comparing compounds and modifications. OpenMM integration allows Boltzmann Maps to provide this data with improved quality and speed. Learn More >>
New: Sample compounds for COVID-19 structures: Many of the initial COVID-19 entries in the PDB did not have ligands to use as a basis for structure-based design. In response to this, Boltzmann Maps now provides Sample Compounds. We docked 20K+ small molecules from our libraries against hotspots on each structure and selected a handful to show in BMaps. The resulting compounds are generally commercially available, chemically diverse, and are reasonable starting points for structure-based design. They can then be used to explore new designs, using BMaps' energy analysis and fragment data. Learn more >>

Democratizing in silico drug discovery for quality leads and better medicine.

A web application for drug design, empowering early stage drug discovery.

Services to provide insights about your compounds:

NEWS about Boltzmann Maps:

Democratizing
in silico drug discovery
for quality leads and
better medicine.