Intelligent software for molecular design and optimization

A new perspective on medicinal chemistry


Our software makes it easy for you to:

Cresset software gives you a new perspective on medicinal chemistry, deepening your understanding and helping you make better design decisions. We combine traditional approaches with our unique patented methods of describing the electrostatics and shape character of your molecules to give you answers that you would otherwise miss.

Figure 1: Make better decisions by combining physico-chemical properties with the electrostatics and shape character of your molecules.

Accessible structure-based design

Fresh insights into protein-ligand analysis and design

Understand how your compounds interact with protein targets. The novel menu structure in Flare makes all commands accessible enabling you to focus on the science of your protein-ligand complex not the software you are using.

Generate novel IP


Figure 2: Generate novel scaffolds.

Swap scaffolds or R-groups for biologically equivalent alternatives to escape IP or toxicity traps

Our customers tell us that Spark is the best scaffold hopping and bioisostere replacement tool they have ever used. Whether your goal is R-group exploration, patent busting or IP finding, your results will include structures you have thought of yourself, plus new structures that make chemical sense and are totally unexpected. Spark’s unrivalled output will ignite your chemical creativity.

Assess the biological impact of chemical changes


Figure 3: Design better molecules.

Active design using electrostatics

Designing molecules using electrostatics and shape eliminates those that are unlikely to be active. Torch makes it easy to focus on designs that work in 3D and have good physico-chemical properties. It helps you to prioritize lead optimization ideas so you can design the best library or the best next molecule for synthesis.

Identify your best molecules faster

Target your most valuable compounds by defining the project parameters that matter


Figure 4: Use interactive plots to find
the best balance of properties.

Multiple parameter optimization is much easier when you have the right tools to help. Torch has fully customizable tools to help you pinpoint the characteristics that are important to your project.

Radial plots, scatter plots, histograms, compound properties, notes and tags can all be customized, color coded and sorted to help you identify the best molecule to make next.

Understand changes in activity and selectivity

Find and understand critical regions in your project data

Torch’s Activity Miner module finds and helps you understand critical regions in SAR.

Activity Miner

Figure 5: Find the changes that matter to you.

Since selectivity is often as important as activity, Activity Miner makes it easy for you to compare multiple activities. Activity Miner gives you a rationale for changes in activity and selectivity so you can exploit this knowledge in future design iterations.

We have had interesting and exciting results form Torch and Spark

Contact us to find out how we can bring you a new perspective on your compounds.