Intelligent software for molecular design and optimization

A new perspective on medicinal chemistry

make_better_decisions

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.

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

Generate novel IP

Spark
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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

Torch
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Figure 3: Design better molecules

Get a ‘protein’s eye view’ on your compounds

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

Torch
MPO

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.

Manage and navigate complex SAR

Find and understand critical regions in your project data

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

Torch
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.