Working closely with the Cresset Discovery team we aimed to identify a putative binding pose for a lead series in published PDB coordinates that was not only consistent with the kinetically deduced MOA but explained the established SAR as well. The furnished results were able to satisfy these goals and then be applied prophetically for ligand design purposes.
Twentyeight-Seven Therapeutics, USA
We sought the scientific expertise within the Cresset Discovery team to utilize their novel field and shape-based virtual screening methods in Blaze™, and their proprietary Electrostatic Complementarity™ technique to help identify a backup series for our target effectively and efficiently. Ultimately we identified 9 novel chemotypes that were clearly distinct to those arising from docking and pharmacophore virtual screening approaches, which was an exciting outcome for us.
Dr Zara Sands, Head of CADD and Informatics, Confo Therapeutics, Belgium
Introducing Flare™ to our group has transformed the way we work. Whereas we used to have multiple steps between various applications, we now have a single, intuitive, interface for molecular dynamics and Electrostatic Complementarity™. It's because the Cresset academic licensing package was recommended to me that I requested an evaluation, and I recommend others do the same.
Dr David Holley, Molecular Computation Core Facility, University of Montana, USA
Medicinal chemists in my team find the covalent docking feature in Flare™ very intuitive to use.
Matthias Bauer, AstraZeneca, UK
Flare is predicting my known ligand's co-crystallized pose more accurately than any other program I have used. I can perform focused docking, blind docking, visualization, and save images all in one place. Many thanks to Cresset for creating such a beautiful program.
University of Cambridge, UK
Flare gives us an excellent assessment of the potential binding of hits. We use it to triage hits from Blaze™ and Forge™ experiments in the absence of 3D-QSAR, narrowing them down to an affordable subset of the most promising hits. Flare gives us the luxury of choosing the best hits from a far larger pool than we could purchase directly.
When dealing with systems where SAR is flat and thin, Flare could pick out and identify most of the very weak hits we have, including a novel hit that is still under examination.
Flare has made some nice fragment predictions which we had previously identified, further increasing our confidence in Flare.
Dr Graeme Stevenson, Cancer Therapeutics CRC, Australia
Flare has been really helpful in the docking studies I have been working on. I applaud the simplicity of the Flare GUI, which makes the whole process seamless.
Chiemela Odoemelam, De Montfort University, UK
Thanks for the Flare for Academics license, which I’ll use for my post-doctoral studies. I like how smooth the Flare interface is; it seems much easier to use than other computational software I have seen.
School of Chemistry, University of East Anglia, UK
My students and I enjoyed using Forge in our drug design class. The simple and well designed GUI makes Forge easy to use. Students found it very helpful to understand how two seemingly different molecules superimpose with each other.
Randy Lin, Shenyang Pharmaceutical University, China
The protein interaction potential capability [in Flare] highlighted common features across the family of targets of interest that we had not been able to visualize before. We used this information to drive ligand design into a direction we have not explored before.
Dr Martin Quibell, MAQU Chemistry Consulting, UK
Kudos to Cresset for how solid your software applications are. As an IT department, we have never had any issue regarding installations, or stability.
IT department, global Biotechnology company
Cresset Discovery’ computational experience and high standard of scientific support is ideally suited to help drive the next stage of this project.
Dr Richard Boyce, Senior Director of Research, PhoreMost
As well as using Cresset software for our in-house research, we also use Cresset design tools during bioinformatics training courses at a local university. The students find the wizard-driven software easy-to-use and valuable in facilitating their academic research.
Top 5 pharmaceutical company, Germany
We wanted to use computational methods to suggest alternative substructures which could replace part of one of our key leads. We’d looked at other tools previously, without success, then turned to the Spark™ field-based approach. We looked at the top 50 hits from Spark and selected a subset to synthesise. Whilst the synthesised compounds exhibited a broad range of activities, we were delighted to observe that a number turned out to be nanomolar hits – with several even more potent than the original lead. One of these compounds is now our key lead against this target and further analogue synthesis is underway. Spark has certainly helped direct us towards some novel and very useful SAR on this occasion.
Laurent Rigoreau, Group Leader Medicinal Chemistry, Cancer Research Technology Discovery Laboratories
F2G have used Cresset’s consultancy for over two years. Through the work presented to us I was particularly impressed with the data management and visualization within Forge, so the next step was for us to use it in-house. We will use Forge alongside our continuing consulting work with Cresset to aid in the development of our understanding of the SAR and design of future antifungal agents. Additionally, we will implement the 3D-QSAR functionality to create predictive models of the activity of our new design ideas. We really like the powerful combination of excellent software tools and molecular design expertise which we get from working with Cresset.” Read press release: F2G license Cresset’s Forge to complement successful consulting projects.
Dr Graham Sibley, Head of Chemistry, F2G, UK
Great to see how this scaffold-hopping software [Spark] has developed over the years and is being refined to take account of the real life problems facing medicinal chemists, in balancing synthetic accessibility and potency with the physicochemical properties required to produce drugs. A very valuable asset for the drug discovery toolbox. [Reference: Using Cresset’s Spark to grow and link distant fragment hits with sensible chemistry]
Barret Kalindjian, SBK Pharma Consultancy Services Ltd
I have to say that your software has an extremely nice user interface and is easy to learn and use. I can tell that a lot of thought and a lot of work went into polishing these programs (I know that UI work is the tedious, pixel counting work that scientist-developers try to avoid at all costs). Also the fact that the software will correct problems on the fly is very impressive. For example if a fragment file doesn’t have all the needed pre-calculations it will fix it on the fly rather than just throwing an error and telling the user to go fix the files.
This type of user-friendliness is generally absent from most scientific software and developers are usually deaf to suggestions for improvements along these lines. Your company appears to be the exception.
Top 15 pharmaceutical company
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.
Dr. Prija Ponnan, Department of Chemistry, University of Delhi
I am very pleased to be using Forge for 3D-QSAR and Spark for finding novel molecules based on the results from the 3D-QSAR.
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.
The Activity Miner module in has contributed a lot to our understanding of the activity cliffs.
I am very satisfied with the support provided by Cresset scientists and staff.
I am delighted to recommend Cresset tools, especially, for drug discovery projects and projects involving detailed analysis of the data sets to get novel IP.
Dr Anupriya Kumar, WPI Postdoc Fellow, ITbM Nagoya University, Japan
I wanted to publicly express my gratitude for making Cresset’s software available for academic use. 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.
Zeljko Svedruzic, Assistant Professor and Principal Investigator, Faculty of Biotechnology and Faculty of Medicine, University of Rijeka, Croatia
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. We congratulate the Cresset team and hope to publish our work soon
Yaseen Gigani / Prof. Kamlesh Asotra, School of Biosciences, Apeejay Stya University, India
We are pleased to be working with Cresset’s software. This 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
Cresset is a valuable partner in our drug discovery programs. Their deep knowledge of computational chemistry and its application to drug discovery is enabling us to progress multiple projects across a wide range of target classes very quickly and cost-effectively.
Cresset has consistently delivered insightful support to our drug discovery efforts. In our experience, their knowledge, responsiveness and collaborative approach have set them apart from their competitors
Top Biotech, UK
I was delighted with the training session Cresset recently provided for the Cancer Research UK chemistry team. Tim’s presentation was informative and interesting, giving us the chance to learn new skills by working directly with the software for almost the entire training session. He answered all of our questions and kept everyone engaged by including a fun bit of friendly competition to see who could design the best molecule with Torch. The training was attended by scientists of varying experience levels, and everyone found the software itself to be intuitive, visually stimulating and very easy to use.
The team left the training session not just with new skills, but also with new ideas for how to apply these tools to solve our real world problems. Following training we were inundated with requests to install the software on more computers, the kind of enthusiastic response we always hope for, but rarely see. The Cresset training was excellent and I would highly recommend it to anyone who wants to get the maximum benefit from their software.
Dr Allan Jordan, Head of Chemistry, Cancer Research UK Drug Discovery Unit, Cancer Research UK, UK
Victrix is very pleased to be able to offer our clients access to Cresset’s software. Cresset’s field based software significantly expands our ability to help clients with programmes that have little or no structural information.
I have been a believer in field based methodology since I began work in the pharmaceutical industry and I was an early adopter of the Cresset technology. I believe the XED force field that underlies Cresset’s software provides the ability to model molecules and their molecular fields in a way that is as close to high level quantum mechanics as possible, giving valuable insights into structure reactivity relationships. I strongly recommend its use and am very pleased to provide this functionality to Victrix clients
Dr Adam Kallel, CSO of Victrix, USA. Read full press release.
I received an urgent request from a customer to create energetically reasonable conformations for one of their compounds of interest. Due to time pressure, it was necessary for me to do the analysis myself. I had access to Forge, although I’d never used Cresset software before. It turned out that the software was so intuitive, with clearly identifiable buttons, that I was able to send a picturesque overlay of the conformers and .sdf within an hour. The customer was completely satisfied
A synthetic organic chemist, working for a leading UK-based CRO
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 and the student can invoke field patterns and orbital coefficients to explain changes to NMR spectra
Dr Raj Gosain, University of Southampton, UK
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.
Dr Daniel Barr, Assistant Professor of Biochemistry, Department of Chemistry and Biochemistry, Utica College, USA
We are excited about using Torch for the rational engineering of enzymes. We design novel enzyme-based syntheses for active ingredients in pharmaceutical drugs and our computational design process relies on a rational approach. Torch will provide us with valuable information about enzyme-substrate electrostatic interactions, helping us to streamline our processes.
Dr Amit Kessel, Head of Computational R&D, Es-is Technologies Ltd., Israel. Read full press release.
We successfully used FieldTemplater to generate the field point representation of a first generation CA inhibitor compound.
Simon Cocklin, Drexel University, USA