July 2023 Newsletter
Welcome to the July Cresset Newsletter
Win the race to scientific success with this month’s collection of CADD software applications, expert scientific opinion and first class drug discovery research resources.
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Covalent Docking in Flare™: Ensemble Covalent Docking
The recently added ‘Ensemble Covalent’ docking experiment in Flare enables users to consider protein active site flexibility in their docking experiments for covalently bound inhibitors. To illustrate the new feature, in her recent article, our Application Scientist, Jessica Plescia used the example compound KYP-2047, a prolyl oligopeptidase (POP) inhibitor.
Customized force field parameters using a hybrid DFT//GFN2-xTB approach
The new hybrid DFT//GFN2-xTB workflow in Flare can generate accurate torsional energy profiles for custom force field parameterization of novel molecules. This helps users to obtain accurate and reliable thermodynamic properties for Molecular Dynamics (MD) and Free Energy Perturbation (FEP) calculations.
Navigating unprecedented changes in the biotechnology and biochemistry sectors
Rob Scoffin, Cresset CEO, spoke to the Life Sciences Knowledge Hub about the rising trends in the need for CADD software and contract research and driving innovation through collaborative drug discovery.
Fast-tracking drug repurposing research
The Australian Program for Drug Repurposing for Treatment-Resistant Ovarian Cancer is working with Cresset Discovery, as part of a world-first drug repurposing program for ovarian cancer. Our recent case study summarizes the project.
Flare V7: what’s new for ligand-based and structure-based drug designers?
Last month, our Principal Application Scientists, Stuart Firth-Clark and Nathan Kidley led an exclusive online webinar, guiding attendees through the new Flare V7 features, using a worked example of the Caspase-3 protein, a target for inflammation and cancer drug discovery.
The Open Force Field Initiative: An update on its progress and plans
Since 2020, we’ve been working in collaboration with Open Force Field, providing Flare users with access to their force fields in MD and FEP calculations. Last month we were proud to work together through a virtual event, hosted by the Boston Area Group for Informatics and Modeling.
Cresset Creates New Vice President Role to Lead their Discovery CRO Business
We’ve created a new Vice President role to lead our Discovery CRO business. Nick Foster will be responsible for driving the strategic direction of Cresset’s Discovery CRO business, ensuring organizations have access to the deepest molecular modeling expertise in the industry.
Using Hit Expander and QSAR to Design and Score New Ligands In Silico
In our next webinar, scheduled for Thursday 17th August, we will be presenting a case study that uses the new Hit Expander component of Flare to design a new library of analogues, and subsequently predict the relative binding affinity of each analogue against our target protein. If you haven’t already, register here to join the webinar.
External Conferences, Exhibitions & Events
Cresset are due to be attending, exhibiting, and/or presenting at the following events. Further details can be found via our upcoming events schedule.
Gordon Research Conference: Data Analytics and Computational Modeling for Next Generation Molecular Design
16 – 21 JULY, 2023 | VERMONT, USA
CBI Seminar Japan
28 JULY | ONLINE
ACS Fall 2023 Harnessing the Power of Data
13 – 17 AUGUST | SAN FRANCISCO, USA