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Science Resources: Article

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Prioritize the best molecules for your project with radial plots
One of the main challenges in drug discovery projects is identifying molecules with an appropriate balance of multiple properties. Radial plots...
Connecting your discovery data and systems landscape with Torx®
Data silos in discovery chemistry are still a problem In today’s challenging small molecule discovery environment, innovation cycle time is...
The adaptability of pyFlare to access advanced data visualization and calculation functionalities
  PyFlare is an advanced and robust Python® environment, available within Cresset’s CADD workbench FlareTM, capable of supporting...
Molecular Dynamics in Flare™: Simulating membrane proteins and monitoring stability
Introduction Molecular Dynamics (MD) in Flare demonstrates how your molecular system evolves in time. It permits the exploration of the configurational...
Customized force field parameters using a hybrid DFT//GFN2-xTB approach
Abstract To obtain accurate and reliable thermodynamic properties of small molecules in Molecular Dynamics (MD) or Free Energy Perturbation...
Performing chemical modifications using the Library Enumerator in Flare™
Abstract The correct assignment of the tautomeric and protonation states of ligands is critical for successful molecular modeling experiments...
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 Silico Library Enumeration in Flare™: Using prebuilt and custom reactions to ‘synthesize’ heterobifunctional molecules
What is library enumeration? Library enumeration is a useful tool to build virtual compound libraries for in silico experiments, such as virtual...
Prioritizing Heterobifunctional Molecule Designs Using Electrostatic Complementarity™
What are heterobifunctional molecules? With the constant issues arising with small molecule drug discovery, such as enzymatic resistance mechanisms...
Addressing the challenge of degrader linker design for targeted protein degradation with the new Spark™ ‘Linkers’ databases
What is the role of heterobifunctional molecules in targeted protein degradation? Heterobifunctional molecules, or degraders, are utilized...
Covalent docking in Flare™ V7: new covalent warheads
Docking in Flare™ is one of the platform’s most popular functions, providing its users with detailed feedback on new molecule designs, high enrichment...
Application of generative AI to design covalent inhibitors of prolyl oligopeptidase
Generative chemistry is revolutionizing drug discovery, using AI to efficiently explore entirely new areas of chemical space in the search for...
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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
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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.
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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.
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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.