Request demo

Science Resources: Article

This is where you can add text to each archive by editing the category and using the category description field which allows html etc.

Latest advances in FEP: We’re Going to Need a Bigger Drug Discovery Toolbox…
Introduction Time flies when you are having fun! I can’t believe that it has been over five years since writing the blog post – Free Energy...
Scientific validation of FEP projects in Flare™
It is often the case in drug discovery that a new hit series of compounds against a therapeutic target must be further developed by the team. As medicinal...
Validating AI protein structure prediction models using Free Energy Perturbation (FEP) calculations in Flare™ FEP
Accurate protein-ligand binding free energy calculations are a valuable tool in computational drug discovery as they enable the identification...
Hit Expander: A new method to rapidly assess and step through the hit-to-lead process with minimal expenditure on wet-chemistry
You may have seen a recent paper by Yuan Hu and Ingo Mügge from Alkermes on ‘In Silico Positional Analogue Scanning with Amber GPU-TI’. The idea behind...
Optimizing the docking pathway in Spark™: Find novel results by computing ligand-protein interactions directly from the active site
Find novel bioisosteres with Spark Spark is a bioisostere replacement solution that enables drug discovery research chemists to generate...
Charge changes and new analytical features in Flare™ FEP
A significant improvement in Flare™ FEP is the ability to perform perturbations with ligands which have different charge states within the same...
Molecular Dynamics in Flare™: The Importance of Ionic Strength when Modeling Charged Ligands
Including a salt concentration to match the experimental conditions of your binding assay to your Molecular Dynamics (MD) or Free Energy Perturbation...
Flare™ V9 released: Spark™ bioisostere replacement, Homology Modeling, ensemble MM/GBSA and more in the latest release of Cresset’s CADD solution
  Version 9 of Flare, Cresset’s CADD solution, brings new and enhanced scientific features and methods for all users. These include...
Building a blood-brain barrier penetration model in Flare™
Expanding Forge™ QSAR model building to work with custom descriptors Giovanna Tedesco†, Ryuchiro Hara† †Cresset, New Cambridge House, Bassingbourn...
Protein Dynamics and Drug Discovery: elevate your project development with Principal Component Analysis
Overview In drug discovery, detailed knowledge of protein-ligand interactions are key to understand the recognition processes between the...
Electrostatics of the Topliss tree
  A widespread problem in drug discovery had been to find the optimum substitution on a benzene ring or on the benzenoid portion of a fused ring...
Enhancing QSAR Models: tackling descriptor intercorrelation with robust Gradient Boosting Machine Learning models in Flare™
In a typical drug discovery scenario, we often deal with large numbers of compounds, their associated properties, and activities gathered from...
1 / 61

Subscribe & Don't Miss Out

Receive our newsletter to be among the first to hear about product releases, case studies, opinion articles, events and more.
Subscribe

News & Events

1600 x 900 What’s new in Flare V12 improvements to FEP Webinar
What’s new in Flare™ V12: significant enhancements to FEP and structure-based methods
Online
July 16, 2026
Find out what’s new in Flare™ V12 in our latest webinar with significant enhancements to FEP and structure-based methods
25th EuroQSAR 1600 x 900px
25th EuroQSAR
Perugia, Italy
September 27, 2026
We’re exhibiting at this year’s EuroQSAR. Pass by the stand to speak to the team and learn more about how Cresset computational and AI drug discovery solutions can help you accelerate your projects.
AI in Drug Discovery Xchange - San Francisco 2026 1600 x 900px
AI in Drug Discovery Xchange
San Francisco, USA
September 9, 2026
Cresset is sponsor of the next Ai in Drug Discovery Xchange in San Francisco. Don’t miss the chance to meet the team and attend our round table on lead generation and optimization.
ACS Fall August 2026 1600 x 900px
ACS Fall
Location
August 23, 2026
At ACS Fall, we’ll be sharing how advanced computational approaches are accelerating innovation in drug discovery: “Designing Better Molecules: Leveraging In Silico Tools to Drive Smarter Drug Discovery Decisions.”
Press Release Scaffold Hopping B
Cresset releases Flare V12 to cut synthesis and testing cycles with faster, more flexible FEP
Cresset releases Flare V12, a new version of its computer-aided drug design (CADD) solution for the discovery, design and optimization of small molecules. Flare V12 is focussed on improving access to Free Energy Perturbation (FEP) in drug discovery.
EFMC Medicinal Chemistry Symposium 1600 x 900px
EFMC-ISMC (International Symposium on Medicinal Chemistry)
Basel
September 6, 2026
Cresset is a sponsor at the upcoming EFMC-ISMC event in Basel. Come and see us at stand 10 to discuss how Cresset’s software solutions can improve your drug discovery workflows.
Publication Spotlight blog post METTL3 Inhibitor 1600 x 900 px
Cresset Discovery accelerates optimization of METTL3 inhibitor
Cresset Discovery has delivered a highly efficient digital workflow combining their molecular modeling expertise with Cresset technology to accelerate discovery, design and optimization of a METTL3 inhibitor.