Presentations from the Cresset User Group Meeting 2019
Thank you to all attendees who contributed to the success of the Cresset User Group Meeting 2019. As I'm sure ...
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Academic customers tell us that our applications help them communicate ideas, give new insight, and are easy to learn and use. Below are just a few examples of how you can apply Cresset technology to your research.
Torch’s ligand-centric view enables 3D design whether or not you have a protein crystal structure. It makes it easy for you to focus on the designs that work and have good physicochemical properties.
Electrostatic and shape descriptors provide a rich informed view to help you understand the effects of chemical changes and eliminate designs that are unlikely to be active.
Activity Miner, a component of Torch and Forge, helps you find and understand critical regions in complex SAR. Using the concepts of activity cliffs and matched molecular pairs, you can link activity changes to electrostatic and shape changes. Since selectivity is often as important as activity, Activity Miner makes it easy for you to compare multiple end points. The design process in Torch enables you to apply this knowledge to progress your project.
Forge uses the Cresset patented ligand alignment algorithm to generate realistic, interpretable relationships between your molecules. It includes an impressive range of SAR models that combine robust analysis with customizable parameters, ease of use and intuitive visualization. For SAR analysis, there is no need to look any further than Forge.
Customers tell us that Spark is the best scaffold hopping and bioisostere replacement tool they have ever used. The easy to use interface quickly generates a range of novel molecules from an initial structure. Profiling and scoring help you choose the most innovative and tractable leads with the properties you need.
“Working with Cresset tools has helped me generate new ideas for my projects in various disease areas. The molecular visualization has made it easier to communicate my ideas to my experimental collaborators, both chemists and biologists.”
“Cresset’s software gives new insight to projects I’ve been working on for the past three to four years. I specifically use it to see how proteins, DNA and molecules interact and bind to each other. If we can design drug molecules that will bind to DNA the same way proteins do, we can open up whole new lines of therapy. Cresset is supportive of academic research and they’ve been wonderful to work with to get everything up and running.”
“Our students who use the Cresset systems in their projects tend to gain an affinity with a number of med-chem concepts far earlier than those who do strictly organic projects, for example using Spark to identify new frameworks that possess favorable properties and which can then be synthesized in the lab via a novel reaction. Compounds can be tracked within a TorchLite template and the student can invoke field patterns and orbital coefficients to explain changes to NMR spectra.”
“My students and I are very grateful for providing us with the educational license and thus an opportunity to explore Cresset’s software in our lectures. Cresset provides marvelous software, easy to learn, easy to use, pleasant looking and its structure is logical and educational. The program manuals are great.”
“Considering the absence of an experimental structure, the field based concept was a perfect match for our work. It helped us obtain bioactive conformations of ligands based on a validated pharmacophore. The software provided by Cresset is user easy and user friendly, creative and flexible for a new starter to an experienced researcher to use.”
“Visualizing the inhibitor/substrate binding site of protein crystal structure in Cresset using field points calculated by XED force field is very informative. The protocols for all the modules in Cresset are very quick and easy to use. Forge and Spark are excellent programs for LBDD. The radial plots obtained from alignment methods implemented in Forge provide a visual inspection of results and could be effectively used for simultaneously comparing any number of physical properties for the compounds in the dataset. I strongly believe that Cresset software is an important inclusion in the spectrum of software programs used for Computer Aided Drug Discovery paradigm.”