STEM
Allostery under the lens of molecular dynamics simulations
On Wednesday 26th April 2023, we sponsored a virtual session hosted by the Boston Area Group for Informatics and Modeling (BAGIM) and their equivalent group in San Diego, SAGIM. Professor Julien Michel, Professor of Biomolecular Simulation at The University of Edinburgh and member of C...
Looking 'under the hood': using pyflare to streamline hit identification
Background Assessing the binding potency of millions of different compounds against a common protein target presents many challenges in a wet laboratory. Even with advanced lab robotics and automation platforms, wet laboratory high-throughput screening (HTS) is still hindered by time, ...
Orientate your proteins on ligand superimposition using the Flare™ Python API
The importance of protein and ligand orientation during 3D visualization The orientation of protein structures is a simple yet essential manipulation in any 3D visualization tool for medicinal and computational chemists. In silico workflows during early-stage hit and lead identificatio...
Using molecular dynamics to produce an ensemble of protein conformations for more biologically relevant docking experiments
Introductory Overview Earlier today, our Application Scientists, Abhijit Kayal and Ryuichiro Hara, led an exclusive online webinar session, focused on demonstrating how Molecular Dynamics and docking can work in synergy as an advanced research technique. ...
Identify the most active chemical structures with key desired properties through R-group decomposition and analysis
Drug discovery research often involves making small modifications to a compound and studying the subsequent effect on activity. Once a closely related series of compounds has been made and tested, it is very important to analyze which of the substituents enhances activity, and to also k...
Qureight collaborates with AstraZeneca on lung disease research
Cambridge-based data analytics company Qureight has entered into a multi-year collaboration with biopharmaceutical company AstraZeneca. ...
Cambridge Enterprise celebrates a year of innovation and economic growth
Cambridge Enterprise, the research commercialisation arm of the University of Cambridge, marked its 15th anniversary with a remarkable series of achievements. ...
University of Warwick and Cresset Drug Design Roadshow
Cresset are excited to announce that they will be hosting the inagural University of Warwick and Cresset Drug Design Roadshow on Wednesday 6th and Thursday 7th September 2023. ...
Cresset's Newsletter July 2023
Welcome to the July Cresset Newsletter
Flare V7: What's new for ligand-based and structure-based drug designers?
Earlier this month, our Principal Application Scientists, Stuart Firth-Clark, and Nathan Kidley led an exclusive online webinar, focused on guiding attendees through the new structure-based functionality (such as GCNCMC in dynamics/FEP; ensemble covalent docking) and ligand-based functi...