Solutions
Medicinal chemists
Intelligent software for molecular design and optimization
Cresset software gives you a new perspective on medicinal chemistry, deepening your understanding and helping you make better design decisions. The applications combine traditional approaches with unique patented methods of describing the electrostatics and shape character of your molecules to give you answers that could otherwise be missed.
- Reliable ligand-and structure-based methods
- Easy to use interfaces and wizards
- Publication quality graphics
Accessible structure-based design
Understanding how your compounds interact with protein targets makes it easier to design actives with the right properties. Flare™ gives you fresh insights into protein-ligand interactions and molecular design. It lets you investigate the electrostatics and shape of your designs so you can move through the design process with confidence.
Flare supports you through the design process, giving you 1-click access to validated methods such as docking and Electrostatic Complementarity™. The easy to use interface lets you focus on the science, not the software.
Generate novel IP
Swap scaffolds or R-groups for biologically equivalent alternatives to escape IP or toxicity traps
Spark gives you the freedom to operate even in congested IP space, perform scaffold hopping and carry out R-group exploration using fragments of real molecules or commercially available reagents.
In a fragment-based drug discovery context, Spark provides wizard driven fragment growing and linking experiments. Spark ignites your chemical creativity. Use it to map out larger chemical spaces, or to turn your corporate collection into a source of ideas. Our customers tell us that Spark is the best scaffold hopping and bioisostere replacement tool they have ever used.
Assess the biological impact of chemical changes
3D techniques can improve productivity, even without a target. Forge offers an accessible combination of ligand-based design using electrostatics and shape with extensive methods for SAR interpretation. Align single chemotypes to understand the design of new molecules and decipher complex SAR, or align many chemotypes in order to transfer SAR or relate activities from different series.
Team communication is always a priority, so Forge includes storyboards, space for note-taking, and the ability to copy and paste to ChemDraw and export to Excel.
Identify your best molecules faster
Target your most valuable compounds by defining the project parameters that matter
Multiple parameter optimization is much easier when you have the right tools to help. Forge 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 according to your project priorities to help you identify the best molecule to progress.
Understand changes in activity and selectivity
Find and understand critical regions in your project data
Activity Miner finds and helps you understand critical regions in your SAR. 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.
Collaborative molecular design
Collaborative team working for all roles in the DMTA cycle
Torx will enable you to direct your project so you only make the molecules that you need to reach your goal.
Bring the best of 2D and 3D molecular design technologies together in a collaborative environment that will provide real time understanding on the status of every molecule in your project from design to analysis.
Demand driven resources
Cresset Discovery Services' expert computational chemists can help you remove roadblocks and reach your next milestone faster.
Flexible service packages mean that projects can range from a few days to ongoing collaborative work over the course of years. For your next project we can work alongside you from the ground up, giving you expert advice and guidance about how to accelerate your assets through the pipeline.
Medicinal chemistry
Cresset’s software provides us with intuitive molecule design, a powerful ability to understand SAR and design, plus a fresh way for generating novel and diverse structures for our projects.
Dr Kristian Birchall, Medical Research Council Technology, UK
We have had interesting and exciting results from Torch and Spark experiments which have led us to designing a novel entry inhibitor for HIV-1 with a new scaffold.
Dr Simon Cocklin, Assistant Professor of Biochemistry & Molecular Biology at Drexel University College of Medicine
Software for medicinal chemists
-
Flare™
Enhance your SBDD workflows using new computational approaches to protein-ligand analysis
-
Activity Miner™
Find and understand activity and selectivity cliffs in your SAR
-
Forge™
Modern ligand-based workbench providing an informative approach to molecule design and SAR analysis
-
Spark™
Scaffold hopping and R-group replacement to generate innovative ideas for your discovery projects
-
Torx™
Your platform for small molecule discovery chemistry